From 05a57c050fdcb52a32893ca15360a6a599deebf6 Mon Sep 17 00:00:00 2001 From: "Joshua T. Cantin" Date: Tue, 10 Dec 2024 12:35:46 -0500 Subject: [PATCH] Add Matt and Thomas to small molecule and transition metal problem instances --- ....2140edd4-8eb3-4270-b753-278334998e3d.json | 126 +++++---- ....b8fe08a4-82fe-4636-9812-b1e0666f95b5.json | 192 +++++++------ ....02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json | 262 +++++++++--------- ....886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json | 126 +++++---- ....1448d27d-bfa9-470f-a6c8-864a295b66f4.json | 192 +++++++------ ....d5c7ab73-dfc1-499e-9027-601476004107.json | 192 +++++++------ ....55d0ed82-0560-4448-8459-c2ba00654d9d.json | 126 +++++---- ....05abb33d-ecea-406f-8832-31a814b26dfd.json | 192 +++++++------ ....33c9a058-7a67-454c-856c-2519ba55b44d.json | 192 +++++++------ ....e2212cdf-adef-454a-b218-05041d723c55.json | 126 +++++---- ....bc202949-d76c-4962-b937-5c12b298b8b4.json | 192 +++++++------ ....11c8be98-d9c9-40ea-8d88-ea8c555028f6.json | 192 +++++++------ ....162f41da-af43-427c-a8bc-ae9fa97ace95.json | 262 +++++++++--------- ....d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json | 262 +++++++++--------- ....7437abf0-1394-47ce-9218-d181f1732112.json | 126 +++++---- ....67f72316-2262-44fb-8c0a-e159e1cd0cf0.json | 262 +++++++++--------- ....c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json | 262 +++++++++--------- ....0b91f99e-8de5-415d-a78e-f80e45d621ca.json | 126 +++++---- ....c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json | 192 +++++++------ ....9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json | 192 +++++++------ ....bcc86483-2a7e-4271-b6fc-238ef5e682f6.json | 126 +++++---- ....a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json | 192 +++++++------ ....18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json | 192 +++++++------ ....19cada59-64cc-466c-8809-782a4f574dcc.json | 262 +++++++++--------- ....0ca102a7-dad4-4d42-8c73-9acfa45378d7.json | 192 +++++++------ ....9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json | 192 +++++++------ ....b1c5ac4e-9b94-4e89-9557-da2026933172.json | 126 +++++---- ....7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json | 262 +++++++++--------- ....379781b8-5732-492e-9fca-6fad3fc3692a.json | 192 +++++++------ ....e0f6ed02-6502-454b-bf2c-e7994e0510f4.json | 192 +++++++------ ....3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json | 192 +++++++------ ....1c3155e0-3679-4eff-bed0-57a1082672c3.json | 262 +++++++++--------- ....f90280cc-c860-4ff1-a9ec-4841cec989f7.json | 192 +++++++------ ....0e393c20-3915-42b9-a8aa-29bf53548269.json | 262 +++++++++--------- ....e3e78b41-577d-4536-a63f-7e968eeb6493.json | 262 +++++++++--------- ....25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json | 192 +++++++------ ....cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json | 192 +++++++------ ....9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json | 262 +++++++++--------- ....208f2e50-2b56-4e72-815a-cba5cec1264c.json | 262 +++++++++--------- ....5524b5e5-adba-4322-9808-69e75e4335b2.json | 192 +++++++------ ....674b572a-3d6d-4418-8cc2-4755d90367ee.json | 126 +++++---- ....8846a90e-96cb-4bc3-ad06-5388212f728e.json | 192 +++++++------ ....586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json | 262 +++++++++--------- ....892e3341-7186-44c6-9a1a-20f270ddc8b8.json | 262 +++++++++--------- ....ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json | 192 +++++++------ ....3301a356-21a9-472b-8021-f02f4d2c9eec.json | 262 +++++++++--------- ....e48e7467-1fcd-478b-a599-f4ce881c57b9.json | 262 +++++++++--------- ....6d355019-13aa-41fc-a530-31d5f968ba22.json | 262 +++++++++--------- ....9bd9cde6-6daa-441a-984e-ae1c1c051e91.json | 262 +++++++++--------- ....f1a6b508-75e8-4afb-9c81-fc61af11b523.json | 126 +++++---- ....127cfea5-8a7d-45a0-9012-949816a0b8d9.json | 192 +++++++------ ....edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json | 262 +++++++++--------- ....3f141f05-532b-478d-b38a-2ae07baadc88.json | 262 +++++++++--------- ....2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json | 262 +++++++++--------- ....0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json | 192 +++++++------ ....1d0b8322-24b3-407a-8246-07444bb020be.json | 192 +++++++------ ....0c1dfb55-f021-409a-80b1-79c8c2908095.json | 126 +++++---- ....a0a07bfe-aac2-4d61-9425-009953899b3b.json | 262 +++++++++--------- ....13c7144d-047e-4431-8d02-0b1d14c0526b.json | 192 +++++++------ ....68f1a091-8652-4095-ba31-56f0e02e27d3.json | 262 +++++++++--------- 60 files changed, 6502 insertions(+), 5902 deletions(-) diff --git a/problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json b/problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json index b0995b5..3c47493 100644 --- a/problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json +++ b/problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "2140edd4-8eb3-4270-b753-278334998e3d", - "creation_timestamp": "2024-11-20T00:22:01.921747", - "calendar_due_date": null, - "short_name": "CrO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "e0101b06-dfd6-4caa-8580-a9815b225204", - "features": { - "molecule_name": "CrO_vdz", - "geometry": "Cr 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.62100", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 5, - "num_electrons": 20, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -102.55837, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "2140edd4-8eb3-4270-b753-278334998e3d", + "creation_timestamp": "2024-11-20T00:22:01.921747", + "calendar_due_date": null, + "short_name": "CrO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "b9a18106-c719-4d0c-af12-30ded772eb55", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz", - "instance_data_checksum": "32f82817e5798225c8bc7b417a2867ad389be12a", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "59764ee7-250e-4e06-89c7-e9cdc5850196", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk", - "instance_data_checksum": "7df9313f7454c3d4385d361eaf67f76bcea0fda0", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "e0101b06-dfd6-4caa-8580-a9815b225204", + "features": { + "molecule_name": "CrO_vdz", + "geometry": "Cr 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.62100", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 5, + "num_electrons": 20, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -102.55837, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "b9a18106-c719-4d0c-af12-30ded772eb55", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CrO_vdz.b9a18106-c719-4d0c-af12-30ded772eb55.gz", + "instance_data_checksum": "32f82817e5798225c8bc7b417a2867ad389be12a", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "59764ee7-250e-4e06-89c7-e9cdc5850196", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/CrO_vdz.59764ee7-250e-4e06-89c7-e9cdc5850196.chk", + "instance_data_checksum": "7df9313f7454c3d4385d361eaf67f76bcea0fda0", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json b/problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json index 31b93dc..dacab64 100644 --- a/problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json +++ b/problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "b8fe08a4-82fe-4636-9812-b1e0666f95b5", - "creation_timestamp": "2024-11-20T00:15:53.104955", - "calendar_due_date": null, - "short_name": "Cr_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "5d85532e-9116-48a1-9810-7925c9ed9c57", - "features": { - "molecule_name": "Cr0_vdz", - "geometry": "Cr 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 7, - "num_electrons": 14, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -86.61203, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "b8fe08a4-82fe-4636-9812-b1e0666f95b5", + "creation_timestamp": "2024-11-20T00:15:53.104955", + "calendar_due_date": null, + "short_name": "Cr_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "be2e7f6c-ccba-45ce-a42b-bd1d828b2d18", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz", - "instance_data_checksum": "0e7b6f15a3e399c49d58b472ba189ad18c7fef20", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "40f36526-3534-4688-8bd5-9cb9e1a8a6c8", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk", - "instance_data_checksum": "71fecf8624ba7beb7c93e17cdb57755ab129594f", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "35b59fd4-e046-4d69-ba52-4b94a7777ac3", - "features": { - "molecule_name": "Cr0_vtz", - "geometry": "Cr 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 7, - "num_electrons": 14, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -86.72091999999998, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "dd44b59c-f6b3-4f9a-acfe-34eaf6de3411", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz", - "instance_data_checksum": "fd64975b694bc21d82df558c4049d32598b71462", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "5d85532e-9116-48a1-9810-7925c9ed9c57", + "features": { + "molecule_name": "Cr0_vdz", + "geometry": "Cr 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 7, + "num_electrons": 14, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -86.61203, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "be2e7f6c-ccba-45ce-a42b-bd1d828b2d18", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vdz.be2e7f6c-ccba-45ce-a42b-bd1d828b2d18.gz", + "instance_data_checksum": "0e7b6f15a3e399c49d58b472ba189ad18c7fef20", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "40f36526-3534-4688-8bd5-9cb9e1a8a6c8", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vdz.40f36526-3534-4688-8bd5-9cb9e1a8a6c8.chk", + "instance_data_checksum": "71fecf8624ba7beb7c93e17cdb57755ab129594f", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk", - "instance_data_checksum": "2d6fce31ef6f90ba0a2b605746e4b7d1eb980e0c", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "35b59fd4-e046-4d69-ba52-4b94a7777ac3", + "features": { + "molecule_name": "Cr0_vtz", + "geometry": "Cr 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 7, + "num_electrons": 14, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -86.72091999999998, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "dd44b59c-f6b3-4f9a-acfe-34eaf6de3411", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr0_vtz.dd44b59c-f6b3-4f9a-acfe-34eaf6de3411.gz", + "instance_data_checksum": "fd64975b694bc21d82df558c4049d32598b71462", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr0_vtz.83f5e74f-7848-4b7d-8c79-85ff5e3ecd8a.chk", + "instance_data_checksum": "2d6fce31ef6f90ba0a2b605746e4b7d1eb980e0c", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json b/problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json index 13bcb11..0e764ed 100644 --- a/problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json +++ b/problem_instances/problem_instance.Cr_1.02a8c4e9-9d15-4742-b4cc-7f47f69da0e5.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "02a8c4e9-9d15-4742-b4cc-7f47f69da0e5", - "creation_timestamp": "2024-11-20T00:17:15.659489", - "calendar_due_date": null, - "short_name": "Cr_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "b24b71b9-971a-4aca-9fc0-7198d16ca9ed", - "features": { - "molecule_name": "Cr1_vdz", - "geometry": "Cr 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 6, - "num_electrons": 13, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -86.37241, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "02a8c4e9-9d15-4742-b4cc-7f47f69da0e5", + "creation_timestamp": "2024-11-20T00:17:15.659489", + "calendar_due_date": null, + "short_name": "Cr_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "69a1826c-1bee-4855-8f5f-5df29035bfca", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz", - "instance_data_checksum": "6b0b8b81fa78bbed81275b8a44bde63bd609a437", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "4ead3f70-392f-45e8-aa0d-f5e364d389d7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk", - "instance_data_checksum": "94f3b2add5d376b333f089f70ff21460423746fb", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "e604a906-55fa-4b3f-bf17-c24a30312b84", - "features": { - "molecule_name": "Cr1_vqz", - "geometry": "Cr 0.00000 0.00000 0.00000", - "basis_set": "vqz", - "charge": 1, - "multiplicity": 6, - "num_electrons": 13, - "num_orbitals": 135 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -86.51867, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "4e3649dd-9050-4acc-93f6-a09c962e89d7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vqz.4e3649dd-9050-4acc-93f6-a09c962e89d7.gz", - "instance_data_checksum": "8b348ac4e0326d7fa3b023d0ef3cd30b89fdda53", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "ad74c129-2df4-4066-8972-6c0105bc0fa7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vqz.ad74c129-2df4-4066-8972-6c0105bc0fa7.chk", - "instance_data_checksum": "161837fd979151d4593e84a69113a41b381f63f9", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "f4b120e9-acd0-4c7c-89e2-cc082f52f5cf", - "features": { - "molecule_name": "Cr1_vtz", - "geometry": "Cr 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 6, - "num_electrons": 13, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -86.47298, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "b24b71b9-971a-4aca-9fc0-7198d16ca9ed", + "features": { + "molecule_name": "Cr1_vdz", + "geometry": "Cr 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 6, + "num_electrons": 13, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -86.37241, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "69a1826c-1bee-4855-8f5f-5df29035bfca", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vdz.69a1826c-1bee-4855-8f5f-5df29035bfca.gz", + "instance_data_checksum": "6b0b8b81fa78bbed81275b8a44bde63bd609a437", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "4ead3f70-392f-45e8-aa0d-f5e364d389d7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vdz.4ead3f70-392f-45e8-aa0d-f5e364d389d7.chk", + "instance_data_checksum": "94f3b2add5d376b333f089f70ff21460423746fb", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "efaceb68-6fae-491a-bb90-1e3e3463f010", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz", - "instance_data_checksum": "8a487a56865195b3baf5b7579f598e7ef271d41a", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "e604a906-55fa-4b3f-bf17-c24a30312b84", + "features": { + "molecule_name": "Cr1_vqz", + "geometry": "Cr 0.00000 0.00000 0.00000", + "basis_set": "vqz", + "charge": 1, + "multiplicity": 6, + "num_electrons": 13, + "num_orbitals": 135 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -86.51867, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "4e3649dd-9050-4acc-93f6-a09c962e89d7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vqz.4e3649dd-9050-4acc-93f6-a09c962e89d7.gz", + "instance_data_checksum": "8b348ac4e0326d7fa3b023d0ef3cd30b89fdda53", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "ad74c129-2df4-4066-8972-6c0105bc0fa7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vqz.ad74c129-2df4-4066-8972-6c0105bc0fa7.chk", + "instance_data_checksum": "161837fd979151d4593e84a69113a41b381f63f9", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "94cd9acd-268f-45c1-a101-1f2aa1ba8c7d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk", - "instance_data_checksum": "cc83cfdcaed1d291b4927b409d7fe9302ba20570", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "f4b120e9-acd0-4c7c-89e2-cc082f52f5cf", + "features": { + "molecule_name": "Cr1_vtz", + "geometry": "Cr 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 6, + "num_electrons": 13, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -86.47298, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "efaceb68-6fae-491a-bb90-1e3e3463f010", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cr1_vtz.efaceb68-6fae-491a-bb90-1e3e3463f010.gz", + "instance_data_checksum": "8a487a56865195b3baf5b7579f598e7ef271d41a", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "94cd9acd-268f-45c1-a101-1f2aa1ba8c7d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cr1_vtz.94cd9acd-268f-45c1-a101-1f2aa1ba8c7d.chk", + "instance_data_checksum": "cc83cfdcaed1d291b4927b409d7fe9302ba20570", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json b/problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json index 9c79ed8..c9751b1 100644 --- a/problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json +++ b/problem_instances/problem_instance.CuO_0.886ad5bf-d487-48c8-b08c-c9f82b84ed5d.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "886ad5bf-d487-48c8-b08c-c9f82b84ed5d", - "creation_timestamp": "2024-11-20T00:24:49.089192", - "calendar_due_date": null, - "short_name": "CuO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "37e1f17b-384d-423d-860b-c75b9dcff951", - "features": { - "molecule_name": "CuO_vdz", - "geometry": "Cu 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.72500", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 25, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -213.12303, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "886ad5bf-d487-48c8-b08c-c9f82b84ed5d", + "creation_timestamp": "2024-11-20T00:24:49.089192", + "calendar_due_date": null, + "short_name": "CuO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "da86aaff-3ca6-4d32-8da2-e1acfe6c31ab", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz", - "instance_data_checksum": "35becf0b6b0dd501acb4f8371cbf45c86b486baf", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "c4e62caf-cab0-444f-88f2-ce58f87079f2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk", - "instance_data_checksum": "62b8c635e20e955295b0f720c41959766a68d5c7", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "37e1f17b-384d-423d-860b-c75b9dcff951", + "features": { + "molecule_name": "CuO_vdz", + "geometry": "Cu 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.72500", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 25, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -213.12303, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "da86aaff-3ca6-4d32-8da2-e1acfe6c31ab", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.CuO_vdz.da86aaff-3ca6-4d32-8da2-e1acfe6c31ab.gz", + "instance_data_checksum": "35becf0b6b0dd501acb4f8371cbf45c86b486baf", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "c4e62caf-cab0-444f-88f2-ce58f87079f2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/CuO_vdz.c4e62caf-cab0-444f-88f2-ce58f87079f2.chk", + "instance_data_checksum": "62b8c635e20e955295b0f720c41959766a68d5c7", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json b/problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json index 587ce6e..ca4c0f1 100644 --- a/problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json +++ b/problem_instances/problem_instance.Cu_0.1448d27d-bfa9-470f-a6c8-864a295b66f4.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "1448d27d-bfa9-470f-a6c8-864a295b66f4", - "creation_timestamp": "2024-11-20T00:22:26.483042", - "calendar_due_date": null, - "short_name": "Cu_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "7f0518e8-e2c8-4912-8268-4de4cd504084", - "features": { - "molecule_name": "Cu0_vdz", - "geometry": "Cu 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 19, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -197.2369, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "1448d27d-bfa9-470f-a6c8-864a295b66f4", + "creation_timestamp": "2024-11-20T00:22:26.483042", + "calendar_due_date": null, + "short_name": "Cu_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "48434e2f-f09e-474e-b98c-af180386a258", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz", - "instance_data_checksum": "89bd321777647db6cab7b90dd538e66376ac47e9", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "08885387-3319-4489-9487-56a333abf06b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk", - "instance_data_checksum": "015e9beba38c1b9a371b58038db091190915151e", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "0f5171c4-cf55-4a82-99a2-c72edebce9c9", - "features": { - "molecule_name": "Cu0_vtz", - "geometry": "Cu 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 19, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -197.44464, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "e304b6b5-b820-470d-a8b5-92d6354abd16", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz", - "instance_data_checksum": "bcfe7925da52ca6cbf2f45f2ff7bc87624e63dc5", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "7f0518e8-e2c8-4912-8268-4de4cd504084", + "features": { + "molecule_name": "Cu0_vdz", + "geometry": "Cu 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 19, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -197.2369, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "48434e2f-f09e-474e-b98c-af180386a258", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vdz.48434e2f-f09e-474e-b98c-af180386a258.gz", + "instance_data_checksum": "89bd321777647db6cab7b90dd538e66376ac47e9", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "08885387-3319-4489-9487-56a333abf06b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vdz.08885387-3319-4489-9487-56a333abf06b.chk", + "instance_data_checksum": "015e9beba38c1b9a371b58038db091190915151e", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "34a02644-d0a3-4e3b-987c-c7962587f41a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk", - "instance_data_checksum": "dfac6bf228481a4bc9cf7e1a5be642744a90326c", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "0f5171c4-cf55-4a82-99a2-c72edebce9c9", + "features": { + "molecule_name": "Cu0_vtz", + "geometry": "Cu 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 19, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -197.44464, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "e304b6b5-b820-470d-a8b5-92d6354abd16", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu0_vtz.e304b6b5-b820-470d-a8b5-92d6354abd16.gz", + "instance_data_checksum": "bcfe7925da52ca6cbf2f45f2ff7bc87624e63dc5", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "34a02644-d0a3-4e3b-987c-c7962587f41a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu0_vtz.34a02644-d0a3-4e3b-987c-c7962587f41a.chk", + "instance_data_checksum": "dfac6bf228481a4bc9cf7e1a5be642744a90326c", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json b/problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json index 7fd65ed..4936b2b 100644 --- a/problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json +++ b/problem_instances/problem_instance.Cu_1.d5c7ab73-dfc1-499e-9027-601476004107.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "d5c7ab73-dfc1-499e-9027-601476004107", - "creation_timestamp": "2024-11-20T00:23:36.740411", - "calendar_due_date": null, - "short_name": "Cu_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "5f5fee92-5821-4d38-a54a-d204660f205f", - "features": { - "molecule_name": "Cu1_vdz", - "geometry": "Cu 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -196.96723, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "d5c7ab73-dfc1-499e-9027-601476004107", + "creation_timestamp": "2024-11-20T00:23:36.740411", + "calendar_due_date": null, + "short_name": "Cu_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "6facf2d4-6cb3-49b6-8b66-3bd21c1461ec", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz", - "instance_data_checksum": "91e63978f875f207f7455c78539e873ade693c2a", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "36737c9f-2f69-4963-91a1-daf7a2a3fcfd", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk", - "instance_data_checksum": "650075b482b9fbbbd23e67b4b3401072ec9758d9", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "1c7f5399-8982-4daf-81a5-7cef4e4588cc", - "features": { - "molecule_name": "Cu1_vtz", - "geometry": "Cu 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -197.16304, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "68952c71-d281-40fa-bcd2-cb0352f70a89", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz", - "instance_data_checksum": "7e64602653f814acf20d8ceabeb0e67f18562bca", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "5f5fee92-5821-4d38-a54a-d204660f205f", + "features": { + "molecule_name": "Cu1_vdz", + "geometry": "Cu 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -196.96723, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "6facf2d4-6cb3-49b6-8b66-3bd21c1461ec", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vdz.6facf2d4-6cb3-49b6-8b66-3bd21c1461ec.gz", + "instance_data_checksum": "91e63978f875f207f7455c78539e873ade693c2a", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "36737c9f-2f69-4963-91a1-daf7a2a3fcfd", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vdz.36737c9f-2f69-4963-91a1-daf7a2a3fcfd.chk", + "instance_data_checksum": "650075b482b9fbbbd23e67b4b3401072ec9758d9", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "d9bbc858-2cef-43ee-896f-c9059d2b13b5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk", - "instance_data_checksum": "26a6b1d097e5ee79e9709a7c9c086e1ade35561d", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "1c7f5399-8982-4daf-81a5-7cef4e4588cc", + "features": { + "molecule_name": "Cu1_vtz", + "geometry": "Cu 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -197.16304, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "68952c71-d281-40fa-bcd2-cb0352f70a89", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Cu1_vtz.68952c71-d281-40fa-bcd2-cb0352f70a89.gz", + "instance_data_checksum": "7e64602653f814acf20d8ceabeb0e67f18562bca", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "d9bbc858-2cef-43ee-896f-c9059d2b13b5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Cu1_vtz.d9bbc858-2cef-43ee-896f-c9059d2b13b5.chk", + "instance_data_checksum": "26a6b1d097e5ee79e9709a7c9c086e1ade35561d", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json b/problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json index 72d668b..0fe0efa 100644 --- a/problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json +++ b/problem_instances/problem_instance.FeO_0.55d0ed82-0560-4448-8459-c2ba00654d9d.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "55d0ed82-0560-4448-8459-c2ba00654d9d", - "creation_timestamp": "2024-11-20T00:27:29.956724", - "calendar_due_date": null, - "short_name": "FeO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "b8344eb5-f574-4198-b917-8312240ba288", - "features": { - "molecule_name": "FeO_vdz", - "geometry": "Fe 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.61600", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 5, - "num_electrons": 22, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -139.43599, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "55d0ed82-0560-4448-8459-c2ba00654d9d", + "creation_timestamp": "2024-11-20T00:27:29.956724", + "calendar_due_date": null, + "short_name": "FeO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "3f1777dc-c493-4aa7-b3d1-6271d9bed459", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz", - "instance_data_checksum": "adcc52645a5382b32f6d09a4e783122faa54abd2", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "8bb3298d-0a60-4249-bfc5-94f399fbd522", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk", - "instance_data_checksum": "cf904c3c1ec9581847e47aa8bfc52756f31f0e28", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "b8344eb5-f574-4198-b917-8312240ba288", + "features": { + "molecule_name": "FeO_vdz", + "geometry": "Fe 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.61600", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 5, + "num_electrons": 22, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -139.43599, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "3f1777dc-c493-4aa7-b3d1-6271d9bed459", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.FeO_vdz.3f1777dc-c493-4aa7-b3d1-6271d9bed459.gz", + "instance_data_checksum": "adcc52645a5382b32f6d09a4e783122faa54abd2", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "8bb3298d-0a60-4249-bfc5-94f399fbd522", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/FeO_vdz.8bb3298d-0a60-4249-bfc5-94f399fbd522.chk", + "instance_data_checksum": "cf904c3c1ec9581847e47aa8bfc52756f31f0e28", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json b/problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json index 6e8b33e..b9ebac3 100644 --- a/problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json +++ b/problem_instances/problem_instance.Fe_0.05abb33d-ecea-406f-8832-31a814b26dfd.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "05abb33d-ecea-406f-8832-31a814b26dfd", - "creation_timestamp": "2024-11-20T00:25:14.577502", - "calendar_due_date": null, - "short_name": "Fe_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75", - "features": { - "molecule_name": "Fe0_vdz", - "geometry": "Fe 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 5, - "num_electrons": 16, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -123.51812, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "05abb33d-ecea-406f-8832-31a814b26dfd", + "creation_timestamp": "2024-11-20T00:25:14.577502", + "calendar_due_date": null, + "short_name": "Fe_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "133ec573-3d06-4582-b2f5-8afe8be8dbe3", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz", - "instance_data_checksum": "9e25c6714a673003f0db0857a66ea4149d3e583d", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "6644ed13-743e-4f98-8ab9-6c2abf88d032", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk", - "instance_data_checksum": "159955c6289c5c8c0e415bae8f2d741092ce98f1", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "c63f5f9b-ee73-4887-949b-dd1e74c31874", - "features": { - "molecule_name": "Fe0_vtz", - "geometry": "Fe 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 5, - "num_electrons": 16, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -123.6572, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "cb274492-6acb-4426-a4f6-8cb4a8cef3c5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz", - "instance_data_checksum": "56c7394f984741a3b76646f44c484169cbdadd69", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "5b8f4746-a08b-4ec5-92e2-ce55cc2fdb75", + "features": { + "molecule_name": "Fe0_vdz", + "geometry": "Fe 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 5, + "num_electrons": 16, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -123.51812, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "133ec573-3d06-4582-b2f5-8afe8be8dbe3", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vdz.133ec573-3d06-4582-b2f5-8afe8be8dbe3.gz", + "instance_data_checksum": "9e25c6714a673003f0db0857a66ea4149d3e583d", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6644ed13-743e-4f98-8ab9-6c2abf88d032", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vdz.6644ed13-743e-4f98-8ab9-6c2abf88d032.chk", + "instance_data_checksum": "159955c6289c5c8c0e415bae8f2d741092ce98f1", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "9d520d39-2e21-4294-8d58-af6d068b38de", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk", - "instance_data_checksum": "674be36b91745b3289c54e0971a0d6c69a6955ad", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "c63f5f9b-ee73-4887-949b-dd1e74c31874", + "features": { + "molecule_name": "Fe0_vtz", + "geometry": "Fe 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 5, + "num_electrons": 16, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -123.6572, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "cb274492-6acb-4426-a4f6-8cb4a8cef3c5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe0_vtz.cb274492-6acb-4426-a4f6-8cb4a8cef3c5.gz", + "instance_data_checksum": "56c7394f984741a3b76646f44c484169cbdadd69", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "9d520d39-2e21-4294-8d58-af6d068b38de", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe0_vtz.9d520d39-2e21-4294-8d58-af6d068b38de.chk", + "instance_data_checksum": "674be36b91745b3289c54e0971a0d6c69a6955ad", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json b/problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json index 30e8b64..7389f3a 100644 --- a/problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json +++ b/problem_instances/problem_instance.Fe_1.33c9a058-7a67-454c-856c-2519ba55b44d.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "33c9a058-7a67-454c-856c-2519ba55b44d", - "creation_timestamp": "2024-11-20T00:26:25.116887", - "calendar_due_date": null, - "short_name": "Fe_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "a7e26b10-bd6b-457c-978e-9050f6529007", - "features": { - "molecule_name": "Fe1_vdz", - "geometry": "Fe 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 6, - "num_electrons": 15, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -123.23354, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "33c9a058-7a67-454c-856c-2519ba55b44d", + "creation_timestamp": "2024-11-20T00:26:25.116887", + "calendar_due_date": null, + "short_name": "Fe_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "b57e3b82-2511-4c00-a850-f6aeba98b0b2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz", - "instance_data_checksum": "3d6a93e1ea0e9f2769a23e720576e102af570b16", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "eaab709a-c628-4295-85d0-412071d1d7cc", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk", - "instance_data_checksum": "ff1f8100cc839009e30f8aa93f4dd8100f633322", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "6ab8d16c-b8f3-4780-b278-dad81646ca8c", - "features": { - "molecule_name": "Fe1_vtz", - "geometry": "Fe 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 6, - "num_electrons": 15, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -123.36857, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "b9615d62-11ee-49f7-8df4-df94466b2211", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz", - "instance_data_checksum": "f3ac29664e56ff26b9fbdfeef16aeb934bdafc32", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "a7e26b10-bd6b-457c-978e-9050f6529007", + "features": { + "molecule_name": "Fe1_vdz", + "geometry": "Fe 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 6, + "num_electrons": 15, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -123.23354, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "b57e3b82-2511-4c00-a850-f6aeba98b0b2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vdz.b57e3b82-2511-4c00-a850-f6aeba98b0b2.gz", + "instance_data_checksum": "3d6a93e1ea0e9f2769a23e720576e102af570b16", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "eaab709a-c628-4295-85d0-412071d1d7cc", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vdz.eaab709a-c628-4295-85d0-412071d1d7cc.chk", + "instance_data_checksum": "ff1f8100cc839009e30f8aa93f4dd8100f633322", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "7421b0eb-3b7f-42d6-ae6b-6583666b38e2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk", - "instance_data_checksum": "e6517b7f3115b4a346c5d6cf98318c84a896d9ac", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "6ab8d16c-b8f3-4780-b278-dad81646ca8c", + "features": { + "molecule_name": "Fe1_vtz", + "geometry": "Fe 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 6, + "num_electrons": 15, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -123.36857, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "b9615d62-11ee-49f7-8df4-df94466b2211", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Fe1_vtz.b9615d62-11ee-49f7-8df4-df94466b2211.gz", + "instance_data_checksum": "f3ac29664e56ff26b9fbdfeef16aeb934bdafc32", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "7421b0eb-3b7f-42d6-ae6b-6583666b38e2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Fe1_vtz.7421b0eb-3b7f-42d6-ae6b-6583666b38e2.chk", + "instance_data_checksum": "e6517b7f3115b4a346c5d6cf98318c84a896d9ac", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json b/problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json index ff91a0f..46665ee 100644 --- a/problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json +++ b/problem_instances/problem_instance.MnO_0.e2212cdf-adef-454a-b218-05041d723c55.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "e2212cdf-adef-454a-b218-05041d723c55", - "creation_timestamp": "2024-11-20T00:30:06.833754", - "calendar_due_date": null, - "short_name": "MnO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "f0ee8150-86e2-4f9e-ae35-95af38f3c69e", - "features": { - "molecule_name": "MnO_vdz", - "geometry": "Mn 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.64800", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 6, - "num_electrons": 21, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -119.85051, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "e2212cdf-adef-454a-b218-05041d723c55", + "creation_timestamp": "2024-11-20T00:30:06.833754", + "calendar_due_date": null, + "short_name": "MnO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "55355f72-52f0-427d-b5ac-3b41666ca5fb", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz", - "instance_data_checksum": "7b5a37b7586e79191aad7c3144bba2a86b538167", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "fcdc3853-9542-4586-a0bc-9ec19df6a63a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk", - "instance_data_checksum": "dfac082f09f1583f7729dd8f0e15511115d27528", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "f0ee8150-86e2-4f9e-ae35-95af38f3c69e", + "features": { + "molecule_name": "MnO_vdz", + "geometry": "Mn 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.64800", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 6, + "num_electrons": 21, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -119.85051, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "55355f72-52f0-427d-b5ac-3b41666ca5fb", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.MnO_vdz.55355f72-52f0-427d-b5ac-3b41666ca5fb.gz", + "instance_data_checksum": "7b5a37b7586e79191aad7c3144bba2a86b538167", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "fcdc3853-9542-4586-a0bc-9ec19df6a63a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/MnO_vdz.fcdc3853-9542-4586-a0bc-9ec19df6a63a.chk", + "instance_data_checksum": "dfac082f09f1583f7729dd8f0e15511115d27528", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json b/problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json index 9151059..f391e1b 100644 --- a/problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json +++ b/problem_instances/problem_instance.Mn_0.bc202949-d76c-4962-b937-5c12b298b8b4.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "bc202949-d76c-4962-b937-5c12b298b8b4", - "creation_timestamp": "2024-11-20T00:27:54.330792", - "calendar_due_date": null, - "short_name": "Mn_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "289f5dfe-e6d5-48a3-a6ae-25088321d3c6", - "features": { - "molecule_name": "Mn0_vdz", - "geometry": "Mn 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 6, - "num_electrons": 15, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -103.94226, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "bc202949-d76c-4962-b937-5c12b298b8b4", + "creation_timestamp": "2024-11-20T00:27:54.330792", + "calendar_due_date": null, + "short_name": "Mn_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "a83413fb-96e3-466e-910b-6d4bab7cdf1d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz", - "instance_data_checksum": "b33ca22715e4b1768448243350d0eb722bca1293", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "da9344cd-a191-40aa-a0bd-726e7200facf", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk", - "instance_data_checksum": "f1cace79ba30d3ad6755f9183afdfee15bbb1632", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "24f12fad-130e-44fc-8b07-bc26c5a3d878", - "features": { - "molecule_name": "Mn0_vtz", - "geometry": "Mn 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 6, - "num_electrons": 15, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -104.06366, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "07c9da30-e172-4183-a8af-301628b75f1c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz", - "instance_data_checksum": "1c8395f442da8c94b9bb4a7a80afc3ffad539f8d", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "289f5dfe-e6d5-48a3-a6ae-25088321d3c6", + "features": { + "molecule_name": "Mn0_vdz", + "geometry": "Mn 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 6, + "num_electrons": 15, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -103.94226, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "a83413fb-96e3-466e-910b-6d4bab7cdf1d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vdz.a83413fb-96e3-466e-910b-6d4bab7cdf1d.gz", + "instance_data_checksum": "b33ca22715e4b1768448243350d0eb722bca1293", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "da9344cd-a191-40aa-a0bd-726e7200facf", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vdz.da9344cd-a191-40aa-a0bd-726e7200facf.chk", + "instance_data_checksum": "f1cace79ba30d3ad6755f9183afdfee15bbb1632", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "2efdaa8a-b0d9-4b60-b92c-7fb4d0864132", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk", - "instance_data_checksum": "3e283fbc9949a4163c60fa5ae59d57e5f991d34d", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "24f12fad-130e-44fc-8b07-bc26c5a3d878", + "features": { + "molecule_name": "Mn0_vtz", + "geometry": "Mn 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 6, + "num_electrons": 15, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -104.06366, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "07c9da30-e172-4183-a8af-301628b75f1c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn0_vtz.07c9da30-e172-4183-a8af-301628b75f1c.gz", + "instance_data_checksum": "1c8395f442da8c94b9bb4a7a80afc3ffad539f8d", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "2efdaa8a-b0d9-4b60-b92c-7fb4d0864132", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn0_vtz.2efdaa8a-b0d9-4b60-b92c-7fb4d0864132.chk", + "instance_data_checksum": "3e283fbc9949a4163c60fa5ae59d57e5f991d34d", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json b/problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json index d28a241..bd64de6 100644 --- a/problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json +++ b/problem_instances/problem_instance.Mn_1.11c8be98-d9c9-40ea-8d88-ea8c555028f6.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "11c8be98-d9c9-40ea-8d88-ea8c555028f6", - "creation_timestamp": "2024-11-20T00:29:01.320423", - "calendar_due_date": null, - "short_name": "Mn_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "9d82f7d4-165d-4499-8add-361a770d1d44", - "features": { - "molecule_name": "Mn1_vdz", - "geometry": "Mn 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 7, - "num_electrons": 14, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -103.67336, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "11c8be98-d9c9-40ea-8d88-ea8c555028f6", + "creation_timestamp": "2024-11-20T00:29:01.320423", + "calendar_due_date": null, + "short_name": "Mn_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "51fac1c9-e29a-4033-b3d3-9cc37f64b4d4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz", - "instance_data_checksum": "04ccc73187b89e0feebf470b4840e6f2f144d813", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk", - "instance_data_checksum": "ef6f878ed66fd25ea86841491dc9f2714e6fd20c", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "29eecba9-3d4d-4672-8b19-475f53b2f1be", - "features": { - "molecule_name": "Mn1_vtz", - "geometry": "Mn 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 7, - "num_electrons": 14, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -103.79214, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "00c757c4-3c99-4521-82b1-3e3a12d49854", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz", - "instance_data_checksum": "86164c9828026a54da3c279ecf6ccd5acf90efac", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "9d82f7d4-165d-4499-8add-361a770d1d44", + "features": { + "molecule_name": "Mn1_vdz", + "geometry": "Mn 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 7, + "num_electrons": 14, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -103.67336, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "51fac1c9-e29a-4033-b3d3-9cc37f64b4d4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vdz.51fac1c9-e29a-4033-b3d3-9cc37f64b4d4.gz", + "instance_data_checksum": "04ccc73187b89e0feebf470b4840e6f2f144d813", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vdz.d6ee6ee5-1c48-4d9b-8175-e94f0d3e9924.chk", + "instance_data_checksum": "ef6f878ed66fd25ea86841491dc9f2714e6fd20c", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "e4481467-4b06-43b0-9e22-b3c5fa930709", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk", - "instance_data_checksum": "197b6f0b5aeef57d8b7cc5a89dc5319d5309434d", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "29eecba9-3d4d-4672-8b19-475f53b2f1be", + "features": { + "molecule_name": "Mn1_vtz", + "geometry": "Mn 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 7, + "num_electrons": 14, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -103.79214, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "00c757c4-3c99-4521-82b1-3e3a12d49854", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Mn1_vtz.00c757c4-3c99-4521-82b1-3e3a12d49854.gz", + "instance_data_checksum": "86164c9828026a54da3c279ecf6ccd5acf90efac", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e4481467-4b06-43b0-9e22-b3c5fa930709", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Mn1_vtz.e4481467-4b06-43b0-9e22-b3c5fa930709.chk", + "instance_data_checksum": "197b6f0b5aeef57d8b7cc5a89dc5319d5309434d", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json b/problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json index 944f757..a729875 100644 --- a/problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json +++ b/problem_instances/problem_instance.O_0.162f41da-af43-427c-a8bc-ae9fa97ace95.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "162f41da-af43-427c-a8bc-ae9fa97ace95", - "creation_timestamp": "2024-11-20T00:30:30.604741", - "calendar_due_date": null, - "short_name": "O_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "402d5237-16a3-4eb8-8bd4-5dcf2cb14c36", - "features": { - "molecule_name": "O0_vdz", - "geometry": "O 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 3, - "num_electrons": 6, - "num_orbitals": 22 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -15.78125, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "162f41da-af43-427c-a8bc-ae9fa97ace95", + "creation_timestamp": "2024-11-20T00:30:30.604741", + "calendar_due_date": null, + "short_name": "O_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "c3e26bde-f8e2-4e34-a833-9176dc6c5d58", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz", - "instance_data_checksum": "2e642cb8c0c336eef68b7ac57a460ff191987182", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "ea4019d6-415e-4efd-8627-d973327ce19e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk", - "instance_data_checksum": "bf102e9549fa09d593536b52fe9a61e42a62d5e2", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca", - "features": { - "molecule_name": "O0_vqz", - "geometry": "O 0.00000 0.00000 0.00000", - "basis_set": "vqz", - "charge": 0, - "multiplicity": 3, - "num_electrons": 6, - "num_orbitals": 79 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -15.83909, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "31ade416-8bd1-4671-953c-c62f281cd96d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz", - "instance_data_checksum": "17702eae8489f6a32a5f90d85f449c1ed0a36ae1", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "2b1cc7fa-5247-4518-8fdb-3e467de4c483", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk", - "instance_data_checksum": "abe500af9c4fe00e9e949929187283017e152a79", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0", - "features": { - "molecule_name": "O0_vtz", - "geometry": "O 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 3, - "num_electrons": 6, - "num_orbitals": 45 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -15.82702, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "402d5237-16a3-4eb8-8bd4-5dcf2cb14c36", + "features": { + "molecule_name": "O0_vdz", + "geometry": "O 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 3, + "num_electrons": 6, + "num_orbitals": 22 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -15.78125, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "c3e26bde-f8e2-4e34-a833-9176dc6c5d58", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vdz.c3e26bde-f8e2-4e34-a833-9176dc6c5d58.gz", + "instance_data_checksum": "2e642cb8c0c336eef68b7ac57a460ff191987182", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "ea4019d6-415e-4efd-8627-d973327ce19e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O0_vdz.ea4019d6-415e-4efd-8627-d973327ce19e.chk", + "instance_data_checksum": "bf102e9549fa09d593536b52fe9a61e42a62d5e2", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "1661aaae-621a-430d-990a-bcbbbe270dfb", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz", - "instance_data_checksum": "2bafb3d0a010864f3d217f1ef397e6b8de55850f", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "b4e88a1e-f05f-4ff7-bd91-b24a5073c6ca", + "features": { + "molecule_name": "O0_vqz", + "geometry": "O 0.00000 0.00000 0.00000", + "basis_set": "vqz", + "charge": 0, + "multiplicity": 3, + "num_electrons": 6, + "num_orbitals": 79 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -15.83909, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "31ade416-8bd1-4671-953c-c62f281cd96d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vqz.31ade416-8bd1-4671-953c-c62f281cd96d.gz", + "instance_data_checksum": "17702eae8489f6a32a5f90d85f449c1ed0a36ae1", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "2b1cc7fa-5247-4518-8fdb-3e467de4c483", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O0_vqz.2b1cc7fa-5247-4518-8fdb-3e467de4c483.chk", + "instance_data_checksum": "abe500af9c4fe00e9e949929187283017e152a79", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "dad8825d-6a27-4f7f-87a6-4bcfad39bdb9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk", - "instance_data_checksum": "b210a9dee4f05e0e5bbd07a99d574417537b45f1", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "85a3a8d6-f2c7-458c-bbc3-25fd76d9afc0", + "features": { + "molecule_name": "O0_vtz", + "geometry": "O 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 3, + "num_electrons": 6, + "num_orbitals": 45 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -15.82702, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1661aaae-621a-430d-990a-bcbbbe270dfb", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O0_vtz.1661aaae-621a-430d-990a-bcbbbe270dfb.gz", + "instance_data_checksum": "2bafb3d0a010864f3d217f1ef397e6b8de55850f", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "dad8825d-6a27-4f7f-87a6-4bcfad39bdb9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O0_vtz.dad8825d-6a27-4f7f-87a6-4bcfad39bdb9.chk", + "instance_data_checksum": "b210a9dee4f05e0e5bbd07a99d574417537b45f1", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json b/problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json index b97f7df..74e3da8 100644 --- a/problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json +++ b/problem_instances/problem_instance.O_1.d712afaf-6ec4-42d9-b5fd-1edee3ec1046.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "d712afaf-6ec4-42d9-b5fd-1edee3ec1046", - "creation_timestamp": "2024-11-20T00:30:32.310326", - "calendar_due_date": null, - "short_name": "O_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "752966e5-7de7-4506-82ae-6b22cd54b1c1", - "features": { - "molecule_name": "O1_vdz", - "geometry": "O 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 4, - "num_electrons": 5, - "num_orbitals": 22 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -15.300670000000002, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "d712afaf-6ec4-42d9-b5fd-1edee3ec1046", + "creation_timestamp": "2024-11-20T00:30:32.310326", + "calendar_due_date": null, + "short_name": "O_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "0767fb16-25bd-4f1c-b134-6b536191b36e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz", - "instance_data_checksum": "32a5e7ec7ecbc4b2b1a0f0937e67eb08787bd241", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "db942588-339b-4fb6-a293-f853ebb812d7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk", - "instance_data_checksum": "73a27b03f15a9471e2d2eda04690f86789dbaa80", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "64122cc6-e1bb-4c11-8d00-2189d27194f1", - "features": { - "molecule_name": "O1_vqz", - "geometry": "O 0.00000 0.00000 0.00000", - "basis_set": "vqz", - "charge": 1, - "multiplicity": 4, - "num_electrons": 5, - "num_orbitals": 79 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -15.3421, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "3b587c2c-9579-4c7b-8b3f-e00c69c42981", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz", - "instance_data_checksum": "7080573bcf33b51173ed97528a63b62fabe564e2", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk", - "instance_data_checksum": "390144b43b75aedb6bf13d1b42eff31db5aba376", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "f9bdbb3b-91b6-43f3-93ca-bef1e10d3835", - "features": { - "molecule_name": "O1_vtz", - "geometry": "O 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 4, - "num_electrons": 5, - "num_orbitals": 45 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -15.33358, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "752966e5-7de7-4506-82ae-6b22cd54b1c1", + "features": { + "molecule_name": "O1_vdz", + "geometry": "O 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 4, + "num_electrons": 5, + "num_orbitals": 22 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -15.300670000000002, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "0767fb16-25bd-4f1c-b134-6b536191b36e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vdz.0767fb16-25bd-4f1c-b134-6b536191b36e.gz", + "instance_data_checksum": "32a5e7ec7ecbc4b2b1a0f0937e67eb08787bd241", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "db942588-339b-4fb6-a293-f853ebb812d7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O1_vdz.db942588-339b-4fb6-a293-f853ebb812d7.chk", + "instance_data_checksum": "73a27b03f15a9471e2d2eda04690f86789dbaa80", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "ee1c9912-bca9-42fa-a90d-421e9a26c785", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz", - "instance_data_checksum": "b750bb5f7a4ae6ec90ffa372199b2a6b719cb5a5", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "64122cc6-e1bb-4c11-8d00-2189d27194f1", + "features": { + "molecule_name": "O1_vqz", + "geometry": "O 0.00000 0.00000 0.00000", + "basis_set": "vqz", + "charge": 1, + "multiplicity": 4, + "num_electrons": 5, + "num_orbitals": 79 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -15.3421, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "3b587c2c-9579-4c7b-8b3f-e00c69c42981", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vqz.3b587c2c-9579-4c7b-8b3f-e00c69c42981.gz", + "instance_data_checksum": "7080573bcf33b51173ed97528a63b62fabe564e2", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O1_vqz.9f9fdd09-bfd1-4771-a9b7-fbd854a6b0dc.chk", + "instance_data_checksum": "390144b43b75aedb6bf13d1b42eff31db5aba376", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "b295de3f-c1ac-42ed-baf4-97cc52e0dba2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk", - "instance_data_checksum": "cb0fb1dc97cc72b08e7a5295649ebeaa091fcf19", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "f9bdbb3b-91b6-43f3-93ca-bef1e10d3835", + "features": { + "molecule_name": "O1_vtz", + "geometry": "O 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 4, + "num_electrons": 5, + "num_orbitals": 45 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -15.33358, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "ee1c9912-bca9-42fa-a90d-421e9a26c785", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.O1_vtz.ee1c9912-bca9-42fa-a90d-421e9a26c785.gz", + "instance_data_checksum": "b750bb5f7a4ae6ec90ffa372199b2a6b719cb5a5", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b295de3f-c1ac-42ed-baf4-97cc52e0dba2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/O1_vtz.b295de3f-c1ac-42ed-baf4-97cc52e0dba2.chk", + "instance_data_checksum": "cb0fb1dc97cc72b08e7a5295649ebeaa091fcf19", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json b/problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json index 43005c2..808119a 100644 --- a/problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json +++ b/problem_instances/problem_instance.ScO_0.7437abf0-1394-47ce-9218-d181f1732112.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "7437abf0-1394-47ce-9218-d181f1732112", - "creation_timestamp": "2024-11-20T00:39:34.175260", - "calendar_due_date": null, - "short_name": "ScO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d", - "features": { - "molecule_name": "ScO_vdz", - "geometry": "Sc 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.66800", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 17, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -62.42004, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "7437abf0-1394-47ce-9218-d181f1732112", + "creation_timestamp": "2024-11-20T00:39:34.175260", + "calendar_due_date": null, + "short_name": "ScO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "987498ce-5b91-4df6-924c-82d4841c17c2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz", - "instance_data_checksum": "cd330e655f81a33b30d66ba158f6e9d2c624ab8b", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "249d53eb-a925-4b2b-92eb-5a7b05c39069", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk", - "instance_data_checksum": "474bb9a45f4d7b74d58acfa6c4b55599c3f664ca", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "9fa4fc3a-b0b9-4eaa-99ee-0469ae5a511d", + "features": { + "molecule_name": "ScO_vdz", + "geometry": "Sc 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.66800", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 17, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -62.42004, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "987498ce-5b91-4df6-924c-82d4841c17c2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.ScO_vdz.987498ce-5b91-4df6-924c-82d4841c17c2.gz", + "instance_data_checksum": "cd330e655f81a33b30d66ba158f6e9d2c624ab8b", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "249d53eb-a925-4b2b-92eb-5a7b05c39069", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/ScO_vdz.249d53eb-a925-4b2b-92eb-5a7b05c39069.chk", + "instance_data_checksum": "474bb9a45f4d7b74d58acfa6c4b55599c3f664ca", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json b/problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json index b96b82e..42c6523 100644 --- a/problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json +++ b/problem_instances/problem_instance.Sc_0.67f72316-2262-44fb-8c0a-e159e1cd0cf0.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "67f72316-2262-44fb-8c0a-e159e1cd0cf0", - "creation_timestamp": "2024-11-20T00:30:34.384205", - "calendar_due_date": null, - "short_name": "Sc_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "fb87d637-aaab-4e8f-8898-4ecca8bd0fe0", - "features": { - "molecule_name": "Sc0_vdz", - "geometry": "Sc 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 11, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -46.39685, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "67f72316-2262-44fb-8c0a-e159e1cd0cf0", + "creation_timestamp": "2024-11-20T00:30:34.384205", + "calendar_due_date": null, + "short_name": "Sc_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "9da0b1fb-c6a5-4da5-b390-3920e3c26154", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz", - "instance_data_checksum": "78bb33b157e70caa77174ec45153dfc92542ef50", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "11066a5f-4cab-41ed-9bcf-bc34a77d52c6", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk", - "instance_data_checksum": "14900927c04677eeb0ef6db9d5f854d79dad0ca3", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "96c6a0d7-8a1e-4189-a934-833b80ade346", - "features": { - "molecule_name": "Sc0_vqz", - "geometry": "Sc 0.00000 0.00000 0.00000", - "basis_set": "vqz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 11, - "num_orbitals": 135 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -46.474, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "85c6b46a-59fe-4506-89d3-e6faec2383e2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vqz.85c6b46a-59fe-4506-89d3-e6faec2383e2.gz", - "instance_data_checksum": "1e2d6e132a152c9a558602f0306274b8f18d35e5", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "814f1b4d-2820-4c3f-8367-05f604deee43", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vqz.814f1b4d-2820-4c3f-8367-05f604deee43.chk", - "instance_data_checksum": "d4611777323e7f8d704e5911629eff365dab2f04", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "dc1da839-0ccc-434c-bf9c-a3874ffc3b1c", - "features": { - "molecule_name": "Sc0_vtz", - "geometry": "Sc 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 2, - "num_electrons": 11, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -46.4523, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "fb87d637-aaab-4e8f-8898-4ecca8bd0fe0", + "features": { + "molecule_name": "Sc0_vdz", + "geometry": "Sc 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 11, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -46.39685, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "9da0b1fb-c6a5-4da5-b390-3920e3c26154", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vdz.9da0b1fb-c6a5-4da5-b390-3920e3c26154.gz", + "instance_data_checksum": "78bb33b157e70caa77174ec45153dfc92542ef50", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "11066a5f-4cab-41ed-9bcf-bc34a77d52c6", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vdz.11066a5f-4cab-41ed-9bcf-bc34a77d52c6.chk", + "instance_data_checksum": "14900927c04677eeb0ef6db9d5f854d79dad0ca3", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "83008296-5ec9-4af7-a03b-372025fad080", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz", - "instance_data_checksum": "03a88530f67ce0da9427f8587a4981523022c7cc", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "96c6a0d7-8a1e-4189-a934-833b80ade346", + "features": { + "molecule_name": "Sc0_vqz", + "geometry": "Sc 0.00000 0.00000 0.00000", + "basis_set": "vqz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 11, + "num_orbitals": 135 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -46.474, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "85c6b46a-59fe-4506-89d3-e6faec2383e2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vqz.85c6b46a-59fe-4506-89d3-e6faec2383e2.gz", + "instance_data_checksum": "1e2d6e132a152c9a558602f0306274b8f18d35e5", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "814f1b4d-2820-4c3f-8367-05f604deee43", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vqz.814f1b4d-2820-4c3f-8367-05f604deee43.chk", + "instance_data_checksum": "d4611777323e7f8d704e5911629eff365dab2f04", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "0a3909ae-25ab-4fd7-8625-12a477404329", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk", - "instance_data_checksum": "b01c78b6181b18c77b92e0bacb14ad9bee10176d", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "dc1da839-0ccc-434c-bf9c-a3874ffc3b1c", + "features": { + "molecule_name": "Sc0_vtz", + "geometry": "Sc 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 2, + "num_electrons": 11, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -46.4523, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "83008296-5ec9-4af7-a03b-372025fad080", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc0_vtz.83008296-5ec9-4af7-a03b-372025fad080.gz", + "instance_data_checksum": "03a88530f67ce0da9427f8587a4981523022c7cc", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "0a3909ae-25ab-4fd7-8625-12a477404329", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc0_vtz.0a3909ae-25ab-4fd7-8625-12a477404329.chk", + "instance_data_checksum": "b01c78b6181b18c77b92e0bacb14ad9bee10176d", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json b/problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json index 8924fba..325db93 100644 --- a/problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json +++ b/problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7", - "creation_timestamp": "2024-11-20T00:35:04.859052", - "calendar_due_date": null, - "short_name": "Sc_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "ca6f7678-0952-4fe4-83fe-c4455a682132", - "features": { - "molecule_name": "Sc1_vdz", - "geometry": "Sc 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 3, - "num_electrons": 10, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -46.15683, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7", + "creation_timestamp": "2024-11-20T00:35:04.859052", + "calendar_due_date": null, + "short_name": "Sc_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "75228927-fac3-4caf-9e09-1fdfe51098a3", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz", - "instance_data_checksum": "7c10446e77feed269009bdb39b415f29c9ed23b1", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk", - "instance_data_checksum": "0e486aeafb35cace7e4f894ea31194e96d93b255", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "10119019-eea2-45c9-a748-e206780c4235", - "features": { - "molecule_name": "Sc1_vqz", - "geometry": "Sc 0.00000 0.00000 0.00000", - "basis_set": "vqz", - "charge": 1, - "multiplicity": 3, - "num_electrons": 10, - "num_orbitals": 135 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -46.23311, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "cfc29172-5c9c-4e13-9a31-17895ed89c95", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vqz.cfc29172-5c9c-4e13-9a31-17895ed89c95.gz", - "instance_data_checksum": "735a06287ac26f437570940721022953c8fe3bb8", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "49ba78c1-9c90-45ed-afe8-56cf76b89697", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vqz.49ba78c1-9c90-45ed-afe8-56cf76b89697.chk", - "instance_data_checksum": "7c0b5d35c166deba717f575428fe557ab77077fa", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "78d5e5ba-0b2c-4cfe-92c5-f1c749150015", - "features": { - "molecule_name": "Sc1_vtz", - "geometry": "Sc 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 3, - "num_electrons": 10, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -46.21149000000001, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "ca6f7678-0952-4fe4-83fe-c4455a682132", + "features": { + "molecule_name": "Sc1_vdz", + "geometry": "Sc 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 3, + "num_electrons": 10, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -46.15683, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "75228927-fac3-4caf-9e09-1fdfe51098a3", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz", + "instance_data_checksum": "7c10446e77feed269009bdb39b415f29c9ed23b1", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk", + "instance_data_checksum": "0e486aeafb35cace7e4f894ea31194e96d93b255", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "adfdddd9-6ebe-4661-8bd8-c8810f117a6a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz", - "instance_data_checksum": "cd48f40d6fc50ad3233eaf80465f4888ca4057f1", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "10119019-eea2-45c9-a748-e206780c4235", + "features": { + "molecule_name": "Sc1_vqz", + "geometry": "Sc 0.00000 0.00000 0.00000", + "basis_set": "vqz", + "charge": 1, + "multiplicity": 3, + "num_electrons": 10, + "num_orbitals": 135 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -46.23311, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "cfc29172-5c9c-4e13-9a31-17895ed89c95", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vqz.cfc29172-5c9c-4e13-9a31-17895ed89c95.gz", + "instance_data_checksum": "735a06287ac26f437570940721022953c8fe3bb8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "49ba78c1-9c90-45ed-afe8-56cf76b89697", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vqz.49ba78c1-9c90-45ed-afe8-56cf76b89697.chk", + "instance_data_checksum": "7c0b5d35c166deba717f575428fe557ab77077fa", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "01a9aae3-1545-469e-8816-eda173836278", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk", - "instance_data_checksum": "c34d55c2b26e439dd86d49317c4759c8a1b9305c", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "78d5e5ba-0b2c-4cfe-92c5-f1c749150015", + "features": { + "molecule_name": "Sc1_vtz", + "geometry": "Sc 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 3, + "num_electrons": 10, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -46.21149000000001, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "adfdddd9-6ebe-4661-8bd8-c8810f117a6a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vtz.adfdddd9-6ebe-4661-8bd8-c8810f117a6a.gz", + "instance_data_checksum": "cd48f40d6fc50ad3233eaf80465f4888ca4057f1", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "01a9aae3-1545-469e-8816-eda173836278", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vtz.01a9aae3-1545-469e-8816-eda173836278.chk", + "instance_data_checksum": "c34d55c2b26e439dd86d49317c4759c8a1b9305c", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json b/problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json index 6c2352a..b6368b8 100644 --- a/problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json +++ b/problem_instances/problem_instance.TiO_0.0b91f99e-8de5-415d-a78e-f80e45d621ca.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "0b91f99e-8de5-415d-a78e-f80e45d621ca", - "creation_timestamp": "2024-11-20T00:42:11.127007", - "calendar_due_date": null, - "short_name": "TiO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "84aa9e2d-18e6-4689-9274-28e89ef44080", - "features": { - "molecule_name": "TiO_vdz", - "geometry": "Ti 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.62300", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 3, - "num_electrons": 18, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -73.90375, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "0b91f99e-8de5-415d-a78e-f80e45d621ca", + "creation_timestamp": "2024-11-20T00:42:11.127007", + "calendar_due_date": null, + "short_name": "TiO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "98719f34-8ba8-4557-a9fd-b28a84fe7dd1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz", - "instance_data_checksum": "28cdc7ad4579ebb2ddf28353b01a40043698e575", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "bee1776c-8031-4f23-a403-4475699e873f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk", - "instance_data_checksum": "54739210d0995843319b35c1f5420d5b9721c825", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "84aa9e2d-18e6-4689-9274-28e89ef44080", + "features": { + "molecule_name": "TiO_vdz", + "geometry": "Ti 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.62300", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 3, + "num_electrons": 18, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -73.90375, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "98719f34-8ba8-4557-a9fd-b28a84fe7dd1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.TiO_vdz.98719f34-8ba8-4557-a9fd-b28a84fe7dd1.gz", + "instance_data_checksum": "28cdc7ad4579ebb2ddf28353b01a40043698e575", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "bee1776c-8031-4f23-a403-4475699e873f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/TiO_vdz.bee1776c-8031-4f23-a403-4475699e873f.chk", + "instance_data_checksum": "54739210d0995843319b35c1f5420d5b9721c825", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json b/problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json index 48a94a2..57486ef 100644 --- a/problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json +++ b/problem_instances/problem_instance.Ti_0.c1e4c7dd-2dc4-4dd0-889d-fb34f602965a.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "c1e4c7dd-2dc4-4dd0-889d-fb34f602965a", - "creation_timestamp": "2024-11-20T00:40:00.263214", - "calendar_due_date": null, - "short_name": "Ti_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "ab61c91a-68ea-401f-a3ad-392e83ee802e", - "features": { - "molecule_name": "Ti0_vdz", - "geometry": "Ti 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 3, - "num_electrons": 12, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -57.88305, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "c1e4c7dd-2dc4-4dd0-889d-fb34f602965a", + "creation_timestamp": "2024-11-20T00:40:00.263214", + "calendar_due_date": null, + "short_name": "Ti_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "cdae3a0c-d613-4375-ab65-7088244b54ef", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz", - "instance_data_checksum": "ede86dac84b01b9060be72db1fe2f8a1d666a999", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "83c3df6f-5621-477f-8fad-7bddcb60c363", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk", - "instance_data_checksum": "a98fd5ef205943bead40f28ce52306935f262e52", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "0c023ffe-8453-4f5f-b29e-7863589fb191", - "features": { - "molecule_name": "Ti0_vtz", - "geometry": "Ti 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 3, - "num_electrons": 12, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -57.95463, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "7766bf7c-05db-4294-b125-6f0110aa9407", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz", - "instance_data_checksum": "d898f84996d15c2fcb7c7022774bd09688b98933", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "ab61c91a-68ea-401f-a3ad-392e83ee802e", + "features": { + "molecule_name": "Ti0_vdz", + "geometry": "Ti 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 3, + "num_electrons": 12, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -57.88305, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "cdae3a0c-d613-4375-ab65-7088244b54ef", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vdz.cdae3a0c-d613-4375-ab65-7088244b54ef.gz", + "instance_data_checksum": "ede86dac84b01b9060be72db1fe2f8a1d666a999", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "83c3df6f-5621-477f-8fad-7bddcb60c363", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vdz.83c3df6f-5621-477f-8fad-7bddcb60c363.chk", + "instance_data_checksum": "a98fd5ef205943bead40f28ce52306935f262e52", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "0eb3da83-59f1-46f9-9704-11784014a6c2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk", - "instance_data_checksum": "abd9d2868883f1b59f3e7f4bfd7d2563c3bd22bc", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "0c023ffe-8453-4f5f-b29e-7863589fb191", + "features": { + "molecule_name": "Ti0_vtz", + "geometry": "Ti 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 3, + "num_electrons": 12, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -57.95463, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "7766bf7c-05db-4294-b125-6f0110aa9407", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti0_vtz.7766bf7c-05db-4294-b125-6f0110aa9407.gz", + "instance_data_checksum": "d898f84996d15c2fcb7c7022774bd09688b98933", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "0eb3da83-59f1-46f9-9704-11784014a6c2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti0_vtz.0eb3da83-59f1-46f9-9704-11784014a6c2.chk", + "instance_data_checksum": "abd9d2868883f1b59f3e7f4bfd7d2563c3bd22bc", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json b/problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json index e08e209..993aaa5 100644 --- a/problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json +++ b/problem_instances/problem_instance.Ti_1.9823b0dd-87b6-4793-9741-e8cbcf2b50c0.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "9823b0dd-87b6-4793-9741-e8cbcf2b50c0", - "creation_timestamp": "2024-11-20T00:41:06.011782", - "calendar_due_date": null, - "short_name": "Ti_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "2cd76a23-0514-458a-b588-94e2d10564d3", - "features": { - "molecule_name": "Ti1_vdz", - "geometry": "Ti 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 4, - "num_electrons": 11, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -57.63401999999999, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "9823b0dd-87b6-4793-9741-e8cbcf2b50c0", + "creation_timestamp": "2024-11-20T00:41:06.011782", + "calendar_due_date": null, + "short_name": "Ti_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "760e312c-9982-486d-b50e-d9acb003aedc", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz", - "instance_data_checksum": "0aac8168852cd79ee0d918c2290f1e180f4647d1", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "c4414ea6-320e-4c98-89ef-cc16d7932fd7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk", - "instance_data_checksum": "7e565636e5c669d8202dac5c98c72cee1e9d18e1", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "c7049602-5460-4277-8148-d9c66012f8f0", - "features": { - "molecule_name": "Ti1_vtz", - "geometry": "Ti 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 4, - "num_electrons": 11, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -57.70424000000001, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "2ae865cc-f4c6-4e9f-903c-c8221e06b7a9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz", - "instance_data_checksum": "0c9dc92357592d2ba62ee753ae63eca464559d71", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "2cd76a23-0514-458a-b588-94e2d10564d3", + "features": { + "molecule_name": "Ti1_vdz", + "geometry": "Ti 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 4, + "num_electrons": 11, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -57.63401999999999, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "760e312c-9982-486d-b50e-d9acb003aedc", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vdz.760e312c-9982-486d-b50e-d9acb003aedc.gz", + "instance_data_checksum": "0aac8168852cd79ee0d918c2290f1e180f4647d1", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "c4414ea6-320e-4c98-89ef-cc16d7932fd7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vdz.c4414ea6-320e-4c98-89ef-cc16d7932fd7.chk", + "instance_data_checksum": "7e565636e5c669d8202dac5c98c72cee1e9d18e1", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "1391b3e4-1862-4808-8990-dab576dade6a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk", - "instance_data_checksum": "d07169917802203512b4f8b4b6185e713a9008c8", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "c7049602-5460-4277-8148-d9c66012f8f0", + "features": { + "molecule_name": "Ti1_vtz", + "geometry": "Ti 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 4, + "num_electrons": 11, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -57.70424000000001, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "2ae865cc-f4c6-4e9f-903c-c8221e06b7a9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Ti1_vtz.2ae865cc-f4c6-4e9f-903c-c8221e06b7a9.gz", + "instance_data_checksum": "0c9dc92357592d2ba62ee753ae63eca464559d71", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "1391b3e4-1862-4808-8990-dab576dade6a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/Ti1_vtz.1391b3e4-1862-4808-8990-dab576dade6a.chk", + "instance_data_checksum": "d07169917802203512b4f8b4b6185e713a9008c8", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json b/problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json index af73e10..df06af9 100644 --- a/problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json +++ b/problem_instances/problem_instance.VO_0.bcc86483-2a7e-4271-b6fc-238ef5e682f6.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "bcc86483-2a7e-4271-b6fc-238ef5e682f6", - "creation_timestamp": "2024-11-20T00:44:48.265497", - "calendar_due_date": null, - "short_name": "VO_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "63c089b2-1940-4301-89d6-93ecc98c07f1", - "features": { - "molecule_name": "VO_vdz", - "geometry": "V 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.59100", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 4, - "num_electrons": 19, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -87.08577, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "bcc86483-2a7e-4271-b6fc-238ef5e682f6", + "creation_timestamp": "2024-11-20T00:44:48.265497", + "calendar_due_date": null, + "short_name": "VO_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "c6137fbe-c5ef-4572-9e3a-3261e9acaca0", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz", - "instance_data_checksum": "cf464b61f1955187e6133a5877bf2204c03cee74", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "033989fa-5cc5-4ca2-8e7a-a567b823a18f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk", - "instance_data_checksum": "7afa3882831b4ce1aed89f4f99b0dff5cd996338", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "63c089b2-1940-4301-89d6-93ecc98c07f1", + "features": { + "molecule_name": "VO_vdz", + "geometry": "V 0.00000 0.00000 0.00000\nO 0.00000 0.00000 1.59100", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 4, + "num_electrons": 19, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -87.08577, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "c6137fbe-c5ef-4572-9e3a-3261e9acaca0", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.VO_vdz.c6137fbe-c5ef-4572-9e3a-3261e9acaca0.gz", + "instance_data_checksum": "cf464b61f1955187e6133a5877bf2204c03cee74", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "033989fa-5cc5-4ca2-8e7a-a567b823a18f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/VO_vdz.033989fa-5cc5-4ca2-8e7a-a567b823a18f.chk", + "instance_data_checksum": "7afa3882831b4ce1aed89f4f99b0dff5cd996338", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json b/problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json index 1919e6e..8e37eb1 100644 --- a/problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json +++ b/problem_instances/problem_instance.V_0.a14a1e28-71c5-4e23-bf6e-dd9662a6df58.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "a14a1e28-71c5-4e23-bf6e-dd9662a6df58", - "creation_timestamp": "2024-11-20T00:42:34.855320", - "calendar_due_date": null, - "short_name": "V_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27", - "features": { - "molecule_name": "V0_vdz", - "geometry": "V 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 0, - "multiplicity": 4, - "num_electrons": 13, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -71.07767, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "a14a1e28-71c5-4e23-bf6e-dd9662a6df58", + "creation_timestamp": "2024-11-20T00:42:34.855320", + "calendar_due_date": null, + "short_name": "V_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "950e31e2-142f-480b-b0d1-174381bdb64a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz", - "instance_data_checksum": "b931ec31a97bc2bf87b214d395d5d16ac480528c", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "5b236de2-1bb4-442b-8519-0af6e44d857d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk", - "instance_data_checksum": "8c2e75921f0923199532aef30fe3dc6e0b3ff6ef", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "338f4b6e-775c-413b-a508-9132659ebbc3", - "features": { - "molecule_name": "V0_vtz", - "geometry": "V 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 0, - "multiplicity": 4, - "num_electrons": 13, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -71.16898, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz", - "instance_data_checksum": "7c7211c206564ed73d2aa65e549321c9c940be42", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "0f0c8766-4bf5-4c1e-991a-9dafe9bc8f27", + "features": { + "molecule_name": "V0_vdz", + "geometry": "V 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 0, + "multiplicity": 4, + "num_electrons": 13, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -71.07767, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "950e31e2-142f-480b-b0d1-174381bdb64a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vdz.950e31e2-142f-480b-b0d1-174381bdb64a.gz", + "instance_data_checksum": "b931ec31a97bc2bf87b214d395d5d16ac480528c", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "5b236de2-1bb4-442b-8519-0af6e44d857d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V0_vdz.5b236de2-1bb4-442b-8519-0af6e44d857d.chk", + "instance_data_checksum": "8c2e75921f0923199532aef30fe3dc6e0b3ff6ef", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "1c843e96-bab4-4f23-8a9e-df61638fb804", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk", - "instance_data_checksum": "e1b29f99a7ff3a8f845e6849579ccc4a1903d8c2", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "338f4b6e-775c-413b-a508-9132659ebbc3", + "features": { + "molecule_name": "V0_vtz", + "geometry": "V 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 0, + "multiplicity": 4, + "num_electrons": 13, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -71.16898, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V0_vtz.d85e35e4-fe5c-4ea9-a5aa-d0273321a1dd.gz", + "instance_data_checksum": "7c7211c206564ed73d2aa65e549321c9c940be42", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "1c843e96-bab4-4f23-8a9e-df61638fb804", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V0_vtz.1c843e96-bab4-4f23-8a9e-df61638fb804.chk", + "instance_data_checksum": "e1b29f99a7ff3a8f845e6849579ccc4a1903d8c2", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json b/problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json index 13eedda..80f3893 100644 --- a/problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json +++ b/problem_instances/problem_instance.V_1.18e1973e-d6cf-48d6-9ca4-c1af21ff7c98.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1103/PhysRevX.10.011041" - ], - "problem_instance_uuid": "18e1973e-d6cf-48d6-9ca4-c1af21ff7c98", - "creation_timestamp": "2024-11-20T00:43:41.702911", - "calendar_due_date": null, - "short_name": "V_1", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "6d0f8edd-507f-43d5-9960-9ad49532ee42", - "features": { - "molecule_name": "V1_vdz", - "geometry": "V 0.00000 0.00000 0.00000", - "basis_set": "vdz", - "charge": 1, - "multiplicity": 5, - "num_electrons": 12, - "num_orbitals": 54 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -70.8284, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1103/PhysRevX.10.011041" + ], + "problem_instance_uuid": "18e1973e-d6cf-48d6-9ca4-c1af21ff7c98", + "creation_timestamp": "2024-11-20T00:43:41.702911", + "calendar_due_date": null, + "short_name": "V_1", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "cf7aa422-2b82-4d7c-a031-8923e1fc8a41", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz", - "instance_data_checksum": "69ed886b1ee1ea41a37d16dcadeb2acadaa85661", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk", - "instance_data_checksum": "fdf044ae8a738e22b958e296ca43326339b82783", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "106deaf8-422f-4e06-bf25-6191abd6eecf", - "features": { - "molecule_name": "V1_vtz", - "geometry": "V 0.00000 0.00000 0.00000", - "basis_set": "vtz", - "charge": 1, - "multiplicity": 5, - "num_electrons": 12, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -70.91955, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "1ddf0c08-d7f1-48b7-8c85-c7e50997c771", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz", - "instance_data_checksum": "e89c5ed0dddbbefeabec6a05789e04291f6c3c91", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "6d0f8edd-507f-43d5-9960-9ad49532ee42", + "features": { + "molecule_name": "V1_vdz", + "geometry": "V 0.00000 0.00000 0.00000", + "basis_set": "vdz", + "charge": 1, + "multiplicity": 5, + "num_electrons": 12, + "num_orbitals": 54 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -70.8284, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "cf7aa422-2b82-4d7c-a031-8923e1fc8a41", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vdz.cf7aa422-2b82-4d7c-a031-8923e1fc8a41.gz", + "instance_data_checksum": "69ed886b1ee1ea41a37d16dcadeb2acadaa85661", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V1_vdz.722f4d71-266b-4bb3-b4fb-d8f9c54ad9d9.chk", + "instance_data_checksum": "fdf044ae8a738e22b958e296ca43326339b82783", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "0eb8a149-4609-4453-8dab-44e04a701ba1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk", - "instance_data_checksum": "6049d826c8966f1b7fabbc53348a9599db627847", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "106deaf8-422f-4e06-bf25-6191abd6eecf", + "features": { + "molecule_name": "V1_vtz", + "geometry": "V 0.00000 0.00000 0.00000", + "basis_set": "vtz", + "charge": 1, + "multiplicity": 5, + "num_electrons": 12, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -70.91955, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1103/PhysRevX.10.011041", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1ddf0c08-d7f1-48b7-8c85-c7e50997c771", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.V1_vtz.1ddf0c08-d7f1-48b7-8c85-c7e50997c771.gz", + "instance_data_checksum": "e89c5ed0dddbbefeabec6a05789e04291f6c3c91", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "0eb8a149-4609-4453-8dab-44e04a701ba1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/V1_vtz.0eb8a149-4609-4453-8dab-44e04a701ba1.chk", + "instance_data_checksum": "6049d826c8966f1b7fabbc53348a9599db627847", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json b/problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json index 937392c..2c71454 100644 --- a/problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json +++ b/problem_instances/problem_instance.be_0.19cada59-64cc-466c-8809-782a4f574dcc.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "19cada59-64cc-466c-8809-782a4f574dcc", - "creation_timestamp": "2024-11-20T00:11:50.829509", - "calendar_due_date": null, - "short_name": "be_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "3fb92ecd-bcbc-43dd-9f29-aa56ea646b75", - "features": { - "molecule_name": "be_cc-pVDZ", - "geometry": "Be 0.00000 0.00000 0.00000", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 4, - "num_orbitals": 14 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -14.616842593115484, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "19cada59-64cc-466c-8809-782a4f574dcc", + "creation_timestamp": "2024-11-20T00:11:50.829509", + "calendar_due_date": null, + "short_name": "be_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "cc2b3628-dc13-4a95-8765-37211a995068", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz", - "instance_data_checksum": "b067fc3deafda757b4374b6c76dff214e0600834", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "79b642b0-4c36-4be3-813f-815ff5d4b99b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk", - "instance_data_checksum": "4a56658e36de635c3b01829d04457cdeebd7fa01", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "afdc2f74-eb52-41ae-b72a-30e5a4c07013", - "features": { - "molecule_name": "be_cc-pVQZ", - "geometry": "Be 0.00000 0.00000 0.00000", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 4, - "num_orbitals": 55 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -14.618950731321249, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "f9afcdc1-ce5c-40dd-ae18-0afc933da5bb", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz", - "instance_data_checksum": "ff4516f974e5b0cf3d08b0e5af3040d40b725a4d", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "26c5cd51-33c9-4c10-969e-07daa488861d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk", - "instance_data_checksum": "f88c65a1e74273df6d3bfe406350283bd36d32fe", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "543e2ed4-a12d-495b-a246-1e4d905ad4a3", - "features": { - "molecule_name": "be_cc-pVTZ", - "geometry": "Be 0.00000 0.00000 0.00000", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 4, - "num_orbitals": 30 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -14.61842701186015, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "3fb92ecd-bcbc-43dd-9f29-aa56ea646b75", + "features": { + "molecule_name": "be_cc-pVDZ", + "geometry": "Be 0.00000 0.00000 0.00000", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 4, + "num_orbitals": 14 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -14.616842593115484, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "cc2b3628-dc13-4a95-8765-37211a995068", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVDZ.cc2b3628-dc13-4a95-8765-37211a995068.gz", + "instance_data_checksum": "b067fc3deafda757b4374b6c76dff214e0600834", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "79b642b0-4c36-4be3-813f-815ff5d4b99b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVDZ.79b642b0-4c36-4be3-813f-815ff5d4b99b.chk", + "instance_data_checksum": "4a56658e36de635c3b01829d04457cdeebd7fa01", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "fdc83bd0-c9bd-47da-abee-99b743b36494", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz", - "instance_data_checksum": "c837ad380ece03a00d820370d5bb0b53e57dc495", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "afdc2f74-eb52-41ae-b72a-30e5a4c07013", + "features": { + "molecule_name": "be_cc-pVQZ", + "geometry": "Be 0.00000 0.00000 0.00000", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 4, + "num_orbitals": 55 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -14.618950731321249, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "f9afcdc1-ce5c-40dd-ae18-0afc933da5bb", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVQZ.f9afcdc1-ce5c-40dd-ae18-0afc933da5bb.gz", + "instance_data_checksum": "ff4516f974e5b0cf3d08b0e5af3040d40b725a4d", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "26c5cd51-33c9-4c10-969e-07daa488861d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVQZ.26c5cd51-33c9-4c10-969e-07daa488861d.chk", + "instance_data_checksum": "f88c65a1e74273df6d3bfe406350283bd36d32fe", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "fedfefb8-56ab-4bf5-8607-fe3950fd5962", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk", - "instance_data_checksum": "22bab4b5794b1bc4102c8fa42beb104fe7a82262", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "543e2ed4-a12d-495b-a246-1e4d905ad4a3", + "features": { + "molecule_name": "be_cc-pVTZ", + "geometry": "Be 0.00000 0.00000 0.00000", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 4, + "num_orbitals": 30 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -14.61842701186015, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "fdc83bd0-c9bd-47da-abee-99b743b36494", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.be_cc-pVTZ.fdc83bd0-c9bd-47da-abee-99b743b36494.gz", + "instance_data_checksum": "c837ad380ece03a00d820370d5bb0b53e57dc495", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "fedfefb8-56ab-4bf5-8607-fe3950fd5962", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/be_cc-pVTZ.fedfefb8-56ab-4bf5-8607-fe3950fd5962.chk", + "instance_data_checksum": "22bab4b5794b1bc4102c8fa42beb104fe7a82262", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json b/problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json index fe575eb..cfe38fc 100644 --- a/problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json +++ b/problem_instances/problem_instance.c2_h2_0.0ca102a7-dad4-4d42-8c73-9acfa45378d7.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "0ca102a7-dad4-4d42-8c73-9acfa45378d7", - "creation_timestamp": "2024-11-20T00:11:51.500617", - "calendar_due_date": null, - "short_name": "c2_h2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "2761e36e-f001-42af-8086-f507b5643ec8", - "features": { - "molecule_name": "c2_h2_cc-pVDZ", - "geometry": "C 0.00000 0.00000 -1.13610\nC 0.00000 0.00000 1.13610\nH 0.00000 0.00000 -3.14394\nH 0.00000 0.00000 3.14394", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 38 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -77.11057384518455, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "0ca102a7-dad4-4d42-8c73-9acfa45378d7", + "creation_timestamp": "2024-11-20T00:11:51.500617", + "calendar_due_date": null, + "short_name": "c2_h2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "5b507b3d-b6fc-4e13-9586-06113819d99f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz", - "instance_data_checksum": "8bd41f93220adad9b42474663d55eb1c0955e66d", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "7d37092e-ec2a-4cc0-b18a-211e358f2a3d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk", - "instance_data_checksum": "fb1a8cb774a6e0f9924f9df1dc924b6cd440b873", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "b1352b0c-aa96-4f58-a0e2-356d3c43c8a1", - "features": { - "molecule_name": "c2_h2_cc-pVTZ", - "geometry": "C 0.00000 0.00000 -1.13610\nC 0.00000 0.00000 1.13610\nH 0.00000 0.00000 -3.14394\nH 0.00000 0.00000 3.14394", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -77.18881666659045, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "57793481-c847-4746-8241-ea949add5f87", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz", - "instance_data_checksum": "60b7468e1d7ae191a80420da349442a2088770c8", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "2761e36e-f001-42af-8086-f507b5643ec8", + "features": { + "molecule_name": "c2_h2_cc-pVDZ", + "geometry": "C 0.00000 0.00000 -1.13610\nC 0.00000 0.00000 1.13610\nH 0.00000 0.00000 -3.14394\nH 0.00000 0.00000 3.14394", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 38 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -77.11057384518455, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "5b507b3d-b6fc-4e13-9586-06113819d99f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVDZ.5b507b3d-b6fc-4e13-9586-06113819d99f.gz", + "instance_data_checksum": "8bd41f93220adad9b42474663d55eb1c0955e66d", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "7d37092e-ec2a-4cc0-b18a-211e358f2a3d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVDZ.7d37092e-ec2a-4cc0-b18a-211e358f2a3d.chk", + "instance_data_checksum": "fb1a8cb774a6e0f9924f9df1dc924b6cd440b873", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "f6d434e3-5c53-44f3-80ac-da5e7851f45a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk", - "instance_data_checksum": "f7fd465c0b6e3a510b7bf43465d2b85d70922d9f", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "b1352b0c-aa96-4f58-a0e2-356d3c43c8a1", + "features": { + "molecule_name": "c2_h2_cc-pVTZ", + "geometry": "C 0.00000 0.00000 -1.13610\nC 0.00000 0.00000 1.13610\nH 0.00000 0.00000 -3.14394\nH 0.00000 0.00000 3.14394", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -77.18881666659045, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "57793481-c847-4746-8241-ea949add5f87", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h2_cc-pVTZ.57793481-c847-4746-8241-ea949add5f87.gz", + "instance_data_checksum": "60b7468e1d7ae191a80420da349442a2088770c8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "f6d434e3-5c53-44f3-80ac-da5e7851f45a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h2_cc-pVTZ.f6d434e3-5c53-44f3-80ac-da5e7851f45a.chk", + "instance_data_checksum": "f7fd465c0b6e3a510b7bf43465d2b85d70922d9f", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json b/problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json index 0c6bfe6..b91389a 100644 --- a/problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json +++ b/problem_instances/problem_instance.c2_h4_0.9fbd9b4c-5ea9-4095-af7b-7d4491399e42.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "9fbd9b4c-5ea9-4095-af7b-7d4491399e42", - "creation_timestamp": "2024-11-20T00:11:53.526437", - "calendar_due_date": null, - "short_name": "c2_h4_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "26423f2e-e3e1-4bbb-b2ff-52bdae87d65b", - "features": { - "molecule_name": "c2_h4_cc-pVDZ", - "geometry": "C 0.00000 0.00000 0.00000\nC 0.00000 0.00000 2.50802\nH 1.74098 0.00000 -1.08578\nH -1.74098 0.00000 -1.08578\nH 1.74098 0.00000 3.59381\nH -1.74098 0.00000 3.59381", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 48 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -78.35588036909999, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "9fbd9b4c-5ea9-4095-af7b-7d4491399e42", + "creation_timestamp": "2024-11-20T00:11:53.526437", + "calendar_due_date": null, + "short_name": "c2_h4_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "40035d66-75b8-4b6e-95e5-8b1a3ff1a61d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz", - "instance_data_checksum": "28a17c22358b60b0f737d011275f0db6f085786e", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "f563c847-e680-4452-8320-aa3b4e8aa3b7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk", - "instance_data_checksum": "d425df63a2cf3b44470fb7d852b34141d777ff01", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "9757b7c2-d420-4ebb-8da7-38238951a5ca", - "features": { - "molecule_name": "c2_h4_cc-pVTZ", - "geometry": "C 0.00000 0.00000 0.00000\nC 0.00000 0.00000 2.50802\nH 1.74098 0.00000 -1.08578\nH -1.74098 0.00000 -1.08578\nH 1.74098 0.00000 3.59381\nH -1.74098 0.00000 3.59381", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 116 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -78.4398389278, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "4bd40563-25e1-4334-bf15-3ccd36c05ab2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVTZ.4bd40563-25e1-4334-bf15-3ccd36c05ab2.gz", - "instance_data_checksum": "11b6a5588ba7f00ccb1441e8470306f9bdd09ab4", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "26423f2e-e3e1-4bbb-b2ff-52bdae87d65b", + "features": { + "molecule_name": "c2_h4_cc-pVDZ", + "geometry": "C 0.00000 0.00000 0.00000\nC 0.00000 0.00000 2.50802\nH 1.74098 0.00000 -1.08578\nH -1.74098 0.00000 -1.08578\nH 1.74098 0.00000 3.59381\nH -1.74098 0.00000 3.59381", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 48 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -78.35588036909999, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "40035d66-75b8-4b6e-95e5-8b1a3ff1a61d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVDZ.40035d66-75b8-4b6e-95e5-8b1a3ff1a61d.gz", + "instance_data_checksum": "28a17c22358b60b0f737d011275f0db6f085786e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "f563c847-e680-4452-8320-aa3b4e8aa3b7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVDZ.f563c847-e680-4452-8320-aa3b4e8aa3b7.chk", + "instance_data_checksum": "d425df63a2cf3b44470fb7d852b34141d777ff01", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "d4db7859-f494-41d7-8658-56dcb50831b4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVTZ.d4db7859-f494-41d7-8658-56dcb50831b4.chk", - "instance_data_checksum": "f9591ba285f8a65a8b9657a555c6c88594caa482", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "9757b7c2-d420-4ebb-8da7-38238951a5ca", + "features": { + "molecule_name": "c2_h4_cc-pVTZ", + "geometry": "C 0.00000 0.00000 0.00000\nC 0.00000 0.00000 2.50802\nH 1.74098 0.00000 -1.08578\nH -1.74098 0.00000 -1.08578\nH 1.74098 0.00000 3.59381\nH -1.74098 0.00000 3.59381", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 116 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -78.4398389278, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "4bd40563-25e1-4334-bf15-3ccd36c05ab2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h4_cc-pVTZ.4bd40563-25e1-4334-bf15-3ccd36c05ab2.gz", + "instance_data_checksum": "11b6a5588ba7f00ccb1441e8470306f9bdd09ab4", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "d4db7859-f494-41d7-8658-56dcb50831b4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h4_cc-pVTZ.d4db7859-f494-41d7-8658-56dcb50831b4.chk", + "instance_data_checksum": "f9591ba285f8a65a8b9657a555c6c88594caa482", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json b/problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json index c2d5716..93e68d3 100644 --- a/problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json +++ b/problem_instances/problem_instance.c2_h6_0.b1c5ac4e-9b94-4e89-9557-da2026933172.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "b1c5ac4e-9b94-4e89-9557-da2026933172", - "creation_timestamp": "2024-11-20T00:11:59.676655", - "calendar_due_date": null, - "short_name": "c2_h6_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "15a25e30-cba9-4f63-80a6-ef95a8c79d41", - "features": { - "molecule_name": "c2_h6_cc-pVDZ", - "geometry": "C 0.00000 0.00000 -1.43865\nC 0.00000 0.00000 1.43865\nH -1.66175 -0.95941 2.18292\nH 1.66175 -0.95941 2.18292\nH 0.00000 -1.91883 -2.18292\nH 1.66175 0.95941 -2.18292\nH -1.66175 0.95941 -2.18292\nH 0.00000 1.91883 2.18292", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 58 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -79.58310216069334, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "b1c5ac4e-9b94-4e89-9557-da2026933172", + "creation_timestamp": "2024-11-20T00:11:59.676655", + "calendar_due_date": null, + "short_name": "c2_h6_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "da21513f-c490-45e2-8ce9-1c7a511ca925", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz", - "instance_data_checksum": "f6c35e5cceacc996926bf77d56f6eedf0706c378", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "3f2b2cd3-e675-403f-bea0-92e5f2a909aa", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk", - "instance_data_checksum": "fc9d4ad930fc0a761650a136cb18ffa8f096da2d", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "15a25e30-cba9-4f63-80a6-ef95a8c79d41", + "features": { + "molecule_name": "c2_h6_cc-pVDZ", + "geometry": "C 0.00000 0.00000 -1.43865\nC 0.00000 0.00000 1.43865\nH -1.66175 -0.95941 2.18292\nH 1.66175 -0.95941 2.18292\nH 0.00000 -1.91883 -2.18292\nH 1.66175 0.95941 -2.18292\nH -1.66175 0.95941 -2.18292\nH 0.00000 1.91883 2.18292", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 58 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -79.58310216069334, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "da21513f-c490-45e2-8ce9-1c7a511ca925", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c2_h6_cc-pVDZ.da21513f-c490-45e2-8ce9-1c7a511ca925.gz", + "instance_data_checksum": "f6c35e5cceacc996926bf77d56f6eedf0706c378", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "3f2b2cd3-e675-403f-bea0-92e5f2a909aa", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c2_h6_cc-pVDZ.3f2b2cd3-e675-403f-bea0-92e5f2a909aa.chk", + "instance_data_checksum": "fc9d4ad930fc0a761650a136cb18ffa8f096da2d", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json b/problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json index 8ed1b4f..010b6d8 100644 --- a/problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json +++ b/problem_instances/problem_instance.c_h2_singlet_0.7ca1486c-06a5-47c1-b8ab-eab491ffc68b.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "7ca1486c-06a5-47c1-b8ab-eab491ffc68b", - "creation_timestamp": "2024-11-20T00:12:12.152422", - "calendar_due_date": null, - "short_name": "c_h2_singlet_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd", - "features": { - "molecule_name": "c_h2_singlet_cc-pVDZ", - "geometry": "C 0.00000 0.00000 0.32783\nH 0.00000 -1.62800 -0.98347\nH 0.00000 1.62800 -0.98347", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 8, - "num_orbitals": 24 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -39.02289720285325, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "7ca1486c-06a5-47c1-b8ab-eab491ffc68b", + "creation_timestamp": "2024-11-20T00:12:12.152422", + "calendar_due_date": null, + "short_name": "c_h2_singlet_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "290cfb48-dbdd-4915-bbaf-b0bc69fa070c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz", - "instance_data_checksum": "ec1d77d5125697a7660202cdbc930bae88dd06a8", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk", - "instance_data_checksum": "3243589742d906367f6e734050f298bb9d31138b", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "6a16e45d-545d-4827-9617-3c83fb323a97", - "features": { - "molecule_name": "c_h2_singlet_cc-pVQZ", - "geometry": "C 0.00000 0.00000 0.32783\nH 0.00000 -1.62800 -0.98347\nH 0.00000 1.62800 -0.98347", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 8, - "num_orbitals": 115 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -39.07293234013802, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "7db2ffef-bfc4-4df3-b6a6-c3929e0bb978", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVQZ.7db2ffef-bfc4-4df3-b6a6-c3929e0bb978.gz", - "instance_data_checksum": "e14b7803aad92c992c65027c2b5055b27159e6f2", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "755431d2-689c-4d9f-a421-8b19082b1d8d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVQZ.755431d2-689c-4d9f-a421-8b19082b1d8d.chk", - "instance_data_checksum": "a82b37688b19723b30385ce13d965041087bf67d", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "8fa0ddcf-9b98-4144-8250-522f38c28b02", - "features": { - "molecule_name": "c_h2_singlet_cc-pVTZ", - "geometry": "C 0.00000 0.00000 0.32783\nH 0.00000 -1.62800 -0.98347\nH 0.00000 1.62800 -0.98347", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 8, - "num_orbitals": 58 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -39.06239642266012, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "5f0ac7ac-1dcc-46a6-bfa0-6e76c73a0bdd", + "features": { + "molecule_name": "c_h2_singlet_cc-pVDZ", + "geometry": "C 0.00000 0.00000 0.32783\nH 0.00000 -1.62800 -0.98347\nH 0.00000 1.62800 -0.98347", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 8, + "num_orbitals": 24 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -39.02289720285325, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "290cfb48-dbdd-4915-bbaf-b0bc69fa070c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVDZ.290cfb48-dbdd-4915-bbaf-b0bc69fa070c.gz", + "instance_data_checksum": "ec1d77d5125697a7660202cdbc930bae88dd06a8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVDZ.c8a8bb7f-6183-4ee2-83f9-ca7dc4127c36.chk", + "instance_data_checksum": "3243589742d906367f6e734050f298bb9d31138b", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "59fca8b4-25f4-44f7-b961-34d6a4037051", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz", - "instance_data_checksum": "4808db4b1df7cf518bcc4bb4f089fdcdcba7d155", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "6a16e45d-545d-4827-9617-3c83fb323a97", + "features": { + "molecule_name": "c_h2_singlet_cc-pVQZ", + "geometry": "C 0.00000 0.00000 0.32783\nH 0.00000 -1.62800 -0.98347\nH 0.00000 1.62800 -0.98347", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 8, + "num_orbitals": 115 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -39.07293234013802, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "7db2ffef-bfc4-4df3-b6a6-c3929e0bb978", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVQZ.7db2ffef-bfc4-4df3-b6a6-c3929e0bb978.gz", + "instance_data_checksum": "e14b7803aad92c992c65027c2b5055b27159e6f2", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "755431d2-689c-4d9f-a421-8b19082b1d8d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVQZ.755431d2-689c-4d9f-a421-8b19082b1d8d.chk", + "instance_data_checksum": "a82b37688b19723b30385ce13d965041087bf67d", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "3accd35c-ae52-4f9b-9a98-a9069b1768d3", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk", - "instance_data_checksum": "68a26f726ea698ee001dc841c815980201a6bb4a", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "8fa0ddcf-9b98-4144-8250-522f38c28b02", + "features": { + "molecule_name": "c_h2_singlet_cc-pVTZ", + "geometry": "C 0.00000 0.00000 0.32783\nH 0.00000 -1.62800 -0.98347\nH 0.00000 1.62800 -0.98347", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 8, + "num_orbitals": 58 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -39.06239642266012, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "59fca8b4-25f4-44f7-b961-34d6a4037051", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h2_singlet_cc-pVTZ.59fca8b4-25f4-44f7-b961-34d6a4037051.gz", + "instance_data_checksum": "4808db4b1df7cf518bcc4bb4f089fdcdcba7d155", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "3accd35c-ae52-4f9b-9a98-a9069b1768d3", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h2_singlet_cc-pVTZ.3accd35c-ae52-4f9b-9a98-a9069b1768d3.chk", + "instance_data_checksum": "68a26f726ea698ee001dc841c815980201a6bb4a", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json b/problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json index a8b39b8..c438fee 100644 --- a/problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json +++ b/problem_instances/problem_instance.c_h3_cl_0.379781b8-5732-492e-9fca-6fad3fc3692a.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "379781b8-5732-492e-9fca-6fad3fc3692a", - "creation_timestamp": "2024-11-20T00:12:19.367017", - "calendar_due_date": null, - "short_name": "c_h3_cl_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "0667179a-19eb-44b9-a544-dae8793fdc3f", - "features": { - "molecule_name": "c_h3_cl_cc-pVDZ", - "geometry": "C 0.00000 0.00000 -2.12133\nH -0.97124 1.68224 -2.76751\nH -0.97124 -1.68224 -2.76751\nH 1.94248 0.00000 -2.76751\nCl 0.00000 0.00000 1.23709", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 26, - "num_orbitals": 47 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -499.44058655513015, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "379781b8-5732-492e-9fca-6fad3fc3692a", + "creation_timestamp": "2024-11-20T00:12:19.367017", + "calendar_due_date": null, + "short_name": "c_h3_cl_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "80298b55-8915-462f-8f20-e4332c94ed41", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz", - "instance_data_checksum": "d82d8c41445834f4775554fe2c54ebf1f57d1122", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk", - "instance_data_checksum": "6a3037702613dc5edfbc05104f55a78889c9c94e", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "ae315bef-f3c6-4c84-93c5-0d8ab510ece3", - "features": { - "molecule_name": "c_h3_cl_cc-pVTZ", - "geometry": "C 0.00000 0.00000 -2.12133\nH -0.97124 1.68224 -2.76751\nH -0.97124 -1.68224 -2.76751\nH 1.94248 0.00000 -2.76751\nCl 0.00000 0.00000 1.23709", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 26, - "num_orbitals": 106 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -499.56723973244254, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "a53ae008-4ad2-4736-9a57-cfc011e3aace", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace.gz", - "instance_data_checksum": "87a7bdf8ef1db40ed38e8f4291a16b16e139729d", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "0667179a-19eb-44b9-a544-dae8793fdc3f", + "features": { + "molecule_name": "c_h3_cl_cc-pVDZ", + "geometry": "C 0.00000 0.00000 -2.12133\nH -0.97124 1.68224 -2.76751\nH -0.97124 -1.68224 -2.76751\nH 1.94248 0.00000 -2.76751\nCl 0.00000 0.00000 1.23709", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 26, + "num_orbitals": 47 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -499.44058655513015, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "80298b55-8915-462f-8f20-e4332c94ed41", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVDZ.80298b55-8915-462f-8f20-e4332c94ed41.gz", + "instance_data_checksum": "d82d8c41445834f4775554fe2c54ebf1f57d1122", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVDZ.a522fff7-f228-4ee8-8e52-2b5ab0f4f3ff.chk", + "instance_data_checksum": "6a3037702613dc5edfbc05104f55a78889c9c94e", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "17f3e9f1-f59d-4bfd-acbd-f85a3b87cf4a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVTZ.17f3e9f1-f59d-4bfd-acbd-f85a3b87cf4a.chk", - "instance_data_checksum": "1aeef5bc5fc8364c4d9589a120007b0556e46f1f", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "ae315bef-f3c6-4c84-93c5-0d8ab510ece3", + "features": { + "molecule_name": "c_h3_cl_cc-pVTZ", + "geometry": "C 0.00000 0.00000 -2.12133\nH -0.97124 1.68224 -2.76751\nH -0.97124 -1.68224 -2.76751\nH 1.94248 0.00000 -2.76751\nCl 0.00000 0.00000 1.23709", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 26, + "num_orbitals": 106 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -499.56723973244254, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "a53ae008-4ad2-4736-9a57-cfc011e3aace", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h3_cl_cc-pVTZ.a53ae008-4ad2-4736-9a57-cfc011e3aace.gz", + "instance_data_checksum": "87a7bdf8ef1db40ed38e8f4291a16b16e139729d", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "17f3e9f1-f59d-4bfd-acbd-f85a3b87cf4a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h3_cl_cc-pVTZ.17f3e9f1-f59d-4bfd-acbd-f85a3b87cf4a.chk", + "instance_data_checksum": "1aeef5bc5fc8364c4d9589a120007b0556e46f1f", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json b/problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json index bcd3fcc..dea123f 100644 --- a/problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json +++ b/problem_instances/problem_instance.c_h4_0.e0f6ed02-6502-454b-bf2c-e7994e0510f4.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "e0f6ed02-6502-454b-bf2c-e7994e0510f4", - "creation_timestamp": "2024-11-20T00:12:31.263491", - "calendar_due_date": null, - "short_name": "c_h4_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "443371ce-c80d-450d-b281-ac1c4d5ecc4d", - "features": { - "molecule_name": "c_h4_cc-pVDZ", - "geometry": "C 0.00000 0.00000 0.00000\nH 1.18497 -1.18497 -1.18497\nH -1.18497 1.18497 -1.18497\nH -1.18497 -1.18497 1.18497\nH 1.18497 1.18497 1.18497", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 34 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -40.38737419508231, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "e0f6ed02-6502-454b-bf2c-e7994e0510f4", + "creation_timestamp": "2024-11-20T00:12:31.263491", + "calendar_due_date": null, + "short_name": "c_h4_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "a7321b5d-4730-4ace-9ff8-734ec07f3fef", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz", - "instance_data_checksum": "ba2a97991486a406ed7d52b797a0dbcbfaa950f7", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "02b1e2b3-66f7-4004-9f27-94d407ab51e1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk", - "instance_data_checksum": "e4e8830b4415eff1d92072f5c2b132ecab264ebe", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "f936469c-1d1e-4295-a006-84a778c1714c", - "features": { - "molecule_name": "c_h4_cc-pVTZ", - "geometry": "C 0.00000 0.00000 0.00000\nH 1.18497 -1.18497 -1.18497\nH -1.18497 1.18497 -1.18497\nH -1.18497 -1.18497 1.18497\nH 1.18497 1.18497 1.18497", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 86 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -40.43861773402711, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "47a5eadf-e31e-4c38-983f-8c75460463ea", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz", - "instance_data_checksum": "15d1cde8e1aa337412cbcbd23414c196478449fa", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "443371ce-c80d-450d-b281-ac1c4d5ecc4d", + "features": { + "molecule_name": "c_h4_cc-pVDZ", + "geometry": "C 0.00000 0.00000 0.00000\nH 1.18497 -1.18497 -1.18497\nH -1.18497 1.18497 -1.18497\nH -1.18497 -1.18497 1.18497\nH 1.18497 1.18497 1.18497", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 34 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -40.38737419508231, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "a7321b5d-4730-4ace-9ff8-734ec07f3fef", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVDZ.a7321b5d-4730-4ace-9ff8-734ec07f3fef.gz", + "instance_data_checksum": "ba2a97991486a406ed7d52b797a0dbcbfaa950f7", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "02b1e2b3-66f7-4004-9f27-94d407ab51e1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVDZ.02b1e2b3-66f7-4004-9f27-94d407ab51e1.chk", + "instance_data_checksum": "e4e8830b4415eff1d92072f5c2b132ecab264ebe", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "6e2fb98f-f4d8-47c9-a4f4-496999541f0d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk", - "instance_data_checksum": "a64800ff19f2f6846d30dd7949f69ace7464fa91", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "f936469c-1d1e-4295-a006-84a778c1714c", + "features": { + "molecule_name": "c_h4_cc-pVTZ", + "geometry": "C 0.00000 0.00000 0.00000\nH 1.18497 -1.18497 -1.18497\nH -1.18497 1.18497 -1.18497\nH -1.18497 -1.18497 1.18497\nH 1.18497 1.18497 1.18497", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 86 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -40.43861773402711, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "47a5eadf-e31e-4c38-983f-8c75460463ea", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_h4_cc-pVTZ.47a5eadf-e31e-4c38-983f-8c75460463ea.gz", + "instance_data_checksum": "15d1cde8e1aa337412cbcbd23414c196478449fa", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6e2fb98f-f4d8-47c9-a4f4-496999541f0d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_h4_cc-pVTZ.6e2fb98f-f4d8-47c9-a4f4-496999541f0d.chk", + "instance_data_checksum": "a64800ff19f2f6846d30dd7949f69ace7464fa91", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json b/problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json index 9d039bc..8f087f1 100644 --- a/problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json +++ b/problem_instances/problem_instance.c_o2_0.3987b2dd-25bc-44e2-b516-dbc3f670a9c3.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "3987b2dd-25bc-44e2-b516-dbc3f670a9c3", - "creation_timestamp": "2024-11-20T00:12:35.501746", - "calendar_due_date": null, - "short_name": "c_o2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "615c9d78-2b84-4c7b-ab6b-ba05b188f50a", - "features": { - "molecule_name": "c_o2_cc-pVDZ", - "geometry": "C 0.00000 0.00000 0.00000\nO 0.00000 0.00000 -2.19208\nO 0.00000 0.00000 2.19208", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 42 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -188.1495381960868, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "3987b2dd-25bc-44e2-b516-dbc3f670a9c3", + "creation_timestamp": "2024-11-20T00:12:35.501746", + "calendar_due_date": null, + "short_name": "c_o2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "b45cfaee-dd16-4f80-963d-ab0f9cc4dab5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz", - "instance_data_checksum": "bfa4aa87508eeed104227df7afb65034f9335cfd", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "6220544f-c707-41a9-ad9a-40ff8ecd9806", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk", - "instance_data_checksum": "3774aff3f31fb6f28a945c50eecd16d439e71ef8", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "a091c1a1-bde2-4a83-bf58-5010f7a8e1d4", - "features": { - "molecule_name": "c_o2_cc-pVTZ", - "geometry": "C 0.00000 0.00000 0.00000\nO 0.00000 0.00000 -2.19208\nO 0.00000 0.00000 2.19208", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 90 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -188.32872345662585, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "0ffd2489-0b50-49b6-9e6e-7607f14102a9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz", - "instance_data_checksum": "315b70c8f4f08a4d8d28a82b47ee7f4715c8714c", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "615c9d78-2b84-4c7b-ab6b-ba05b188f50a", + "features": { + "molecule_name": "c_o2_cc-pVDZ", + "geometry": "C 0.00000 0.00000 0.00000\nO 0.00000 0.00000 -2.19208\nO 0.00000 0.00000 2.19208", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 42 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -188.1495381960868, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "b45cfaee-dd16-4f80-963d-ab0f9cc4dab5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVDZ.b45cfaee-dd16-4f80-963d-ab0f9cc4dab5.gz", + "instance_data_checksum": "bfa4aa87508eeed104227df7afb65034f9335cfd", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6220544f-c707-41a9-ad9a-40ff8ecd9806", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVDZ.6220544f-c707-41a9-ad9a-40ff8ecd9806.chk", + "instance_data_checksum": "3774aff3f31fb6f28a945c50eecd16d439e71ef8", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "b7c6b59b-435b-47e0-8f7b-d2e3b5573437", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk", - "instance_data_checksum": "b54f7eec221c979d7cef3e44f4e3f1186e32768b", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "a091c1a1-bde2-4a83-bf58-5010f7a8e1d4", + "features": { + "molecule_name": "c_o2_cc-pVTZ", + "geometry": "C 0.00000 0.00000 0.00000\nO 0.00000 0.00000 -2.19208\nO 0.00000 0.00000 2.19208", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 90 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -188.32872345662585, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "0ffd2489-0b50-49b6-9e6e-7607f14102a9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o2_cc-pVTZ.0ffd2489-0b50-49b6-9e6e-7607f14102a9.gz", + "instance_data_checksum": "315b70c8f4f08a4d8d28a82b47ee7f4715c8714c", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b7c6b59b-435b-47e0-8f7b-d2e3b5573437", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o2_cc-pVTZ.b7c6b59b-435b-47e0-8f7b-d2e3b5573437.chk", + "instance_data_checksum": "b54f7eec221c979d7cef3e44f4e3f1186e32768b", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json b/problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json index 939a140..5150709 100644 --- a/problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json +++ b/problem_instances/problem_instance.c_o_0.1c3155e0-3679-4eff-bed0-57a1082672c3.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "1c3155e0-3679-4eff-bed0-57a1082672c3", - "creation_timestamp": "2024-11-20T00:12:38.700522", - "calendar_due_date": null, - "short_name": "c_o_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "02588640-a5ae-48e6-b28b-f6759886ab70", - "features": { - "molecule_name": "c_o_cc-pVDZ", - "geometry": "C 0.00000 0.00000 1.07525\nO 0.00000 0.00000 -1.07525", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -113.0563804803896, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "1c3155e0-3679-4eff-bed0-57a1082672c3", + "creation_timestamp": "2024-11-20T00:12:38.700522", + "calendar_due_date": null, + "short_name": "c_o_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "5de3dbbd-1d79-45c9-ac75-4140ae123baa", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz", - "instance_data_checksum": "b421cfbc743b597d6e8246d08c03cc75c721463a", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "b9b25ab0-9049-423b-b5e4-c2cb73ae60e8", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk", - "instance_data_checksum": "0ed0148b205971afc52024957c2eb06641115fdb", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "7ea61c79-c0e5-453b-8fd0-b176cb8821a7", - "features": { - "molecule_name": "c_o_cc-pVQZ", - "geometry": "C 0.00000 0.00000 1.07525\nO 0.00000 0.00000 -1.07525", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 110 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -113.18898087097106, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "0c547725-1536-47b8-98f9-ed1384ceb939", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVQZ.0c547725-1536-47b8-98f9-ed1384ceb939.gz", - "instance_data_checksum": "53e2702ec11b625a58630cb40956ec87d363d8ec", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "4e162895-4ecb-4b39-80c8-f3b2327c3ca7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVQZ.4e162895-4ecb-4b39-80c8-f3b2327c3ca7.chk", - "instance_data_checksum": "1e948fd84d6ac9e09f432bbe7090bc805286d0e4", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "a92f6594-5ccc-4385-9cb5-8c21b4407dcf", - "features": { - "molecule_name": "c_o_cc-pVTZ", - "geometry": "C 0.00000 0.00000 1.07525\nO 0.00000 0.00000 -1.07525", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 60 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -113.15675779212764, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "02588640-a5ae-48e6-b28b-f6759886ab70", + "features": { + "molecule_name": "c_o_cc-pVDZ", + "geometry": "C 0.00000 0.00000 1.07525\nO 0.00000 0.00000 -1.07525", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -113.0563804803896, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "5de3dbbd-1d79-45c9-ac75-4140ae123baa", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVDZ.5de3dbbd-1d79-45c9-ac75-4140ae123baa.gz", + "instance_data_checksum": "b421cfbc743b597d6e8246d08c03cc75c721463a", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b9b25ab0-9049-423b-b5e4-c2cb73ae60e8", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVDZ.b9b25ab0-9049-423b-b5e4-c2cb73ae60e8.chk", + "instance_data_checksum": "0ed0148b205971afc52024957c2eb06641115fdb", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "2b749f51-9ea9-41c4-9f67-e9c8334478c4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz", - "instance_data_checksum": "897e3b1f6a1a3a8b18892e5829c2539a783b6e6e", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "7ea61c79-c0e5-453b-8fd0-b176cb8821a7", + "features": { + "molecule_name": "c_o_cc-pVQZ", + "geometry": "C 0.00000 0.00000 1.07525\nO 0.00000 0.00000 -1.07525", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 110 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -113.18898087097106, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "0c547725-1536-47b8-98f9-ed1384ceb939", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVQZ.0c547725-1536-47b8-98f9-ed1384ceb939.gz", + "instance_data_checksum": "53e2702ec11b625a58630cb40956ec87d363d8ec", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "4e162895-4ecb-4b39-80c8-f3b2327c3ca7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVQZ.4e162895-4ecb-4b39-80c8-f3b2327c3ca7.chk", + "instance_data_checksum": "1e948fd84d6ac9e09f432bbe7090bc805286d0e4", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "362780fa-e430-4477-abe0-cef3e01f4bc8", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk", - "instance_data_checksum": "1f741fcd95d57559ce2c357e3a8a4b65892446cc", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "a92f6594-5ccc-4385-9cb5-8c21b4407dcf", + "features": { + "molecule_name": "c_o_cc-pVTZ", + "geometry": "C 0.00000 0.00000 1.07525\nO 0.00000 0.00000 -1.07525", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 60 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -113.15675779212764, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "2b749f51-9ea9-41c4-9f67-e9c8334478c4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_o_cc-pVTZ.2b749f51-9ea9-41c4-9f67-e9c8334478c4.gz", + "instance_data_checksum": "897e3b1f6a1a3a8b18892e5829c2539a783b6e6e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "362780fa-e430-4477-abe0-cef3e01f4bc8", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_o_cc-pVTZ.362780fa-e430-4477-abe0-cef3e01f4bc8.chk", + "instance_data_checksum": "1f741fcd95d57559ce2c357e3a8a4b65892446cc", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json b/problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json index c355abd..0cab621 100644 --- a/problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json +++ b/problem_instances/problem_instance.c_s_0.f90280cc-c860-4ff1-a9ec-4841cec989f7.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "f90280cc-c860-4ff1-a9ec-4841cec989f7", - "creation_timestamp": "2024-11-20T00:12:51.157803", - "calendar_due_date": null, - "short_name": "c_s_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "886855d3-f1a7-4004-a736-417360e81d0a", - "features": { - "molecule_name": "c_s_cc-pVDZ", - "geometry": "C 0.00000 0.00000 1.45131\nS 0.00000 0.00000 -1.45131", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 32 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -435.60612732141794, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "f90280cc-c860-4ff1-a9ec-4841cec989f7", + "creation_timestamp": "2024-11-20T00:12:51.157803", + "calendar_due_date": null, + "short_name": "c_s_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "1c5f7390-3d26-4730-addd-b0fbd7591169", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz", - "instance_data_checksum": "5dd3e1b466ae9568646cb960ac75fb8a8b31b123", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "402d1cfc-3809-48f1-8c2a-5c3faa18bdf8", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk", - "instance_data_checksum": "a2d15759dae04e9a627ba8c2e9c31d75efba7a75", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "57830810-1133-4c19-9a19-30183dd86a9f", - "features": { - "molecule_name": "c_s_cc-pVTZ", - "geometry": "C 0.00000 0.00000 1.45131\nS 0.00000 0.00000 -1.45131", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 64 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -435.6948221545708, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "f895f408-4aa7-47e2-a903-c26b963b399e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz", - "instance_data_checksum": "265fed886830a93381268635c61b01e333e5fcdd", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "886855d3-f1a7-4004-a736-417360e81d0a", + "features": { + "molecule_name": "c_s_cc-pVDZ", + "geometry": "C 0.00000 0.00000 1.45131\nS 0.00000 0.00000 -1.45131", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 32 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -435.60612732141794, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1c5f7390-3d26-4730-addd-b0fbd7591169", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVDZ.1c5f7390-3d26-4730-addd-b0fbd7591169.gz", + "instance_data_checksum": "5dd3e1b466ae9568646cb960ac75fb8a8b31b123", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "402d1cfc-3809-48f1-8c2a-5c3faa18bdf8", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVDZ.402d1cfc-3809-48f1-8c2a-5c3faa18bdf8.chk", + "instance_data_checksum": "a2d15759dae04e9a627ba8c2e9c31d75efba7a75", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "3e7f8c2d-ae2e-446c-99ff-3366d03c24d5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk", - "instance_data_checksum": "829a785d19e7369246e8581c3c8f6f07c954f1ab", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "57830810-1133-4c19-9a19-30183dd86a9f", + "features": { + "molecule_name": "c_s_cc-pVTZ", + "geometry": "C 0.00000 0.00000 1.45131\nS 0.00000 0.00000 -1.45131", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 64 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -435.6948221545708, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "f895f408-4aa7-47e2-a903-c26b963b399e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.c_s_cc-pVTZ.f895f408-4aa7-47e2-a903-c26b963b399e.gz", + "instance_data_checksum": "265fed886830a93381268635c61b01e333e5fcdd", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "3e7f8c2d-ae2e-446c-99ff-3366d03c24d5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/c_s_cc-pVTZ.3e7f8c2d-ae2e-446c-99ff-3366d03c24d5.chk", + "instance_data_checksum": "829a785d19e7369246e8581c3c8f6f07c954f1ab", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json b/problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json index 39e89f7..a8a1445 100644 --- a/problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json +++ b/problem_instances/problem_instance.cl2_0.0e393c20-3915-42b9-a8aa-29bf53548269.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "0e393c20-3915-42b9-a8aa-29bf53548269", - "creation_timestamp": "2024-11-20T00:12:01.321522", - "calendar_due_date": null, - "short_name": "cl2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "c01649e2-8c5c-4827-a037-1ede2159e558", - "features": { - "molecule_name": "cl2_cc-pVDZ", - "geometry": "Cl 0.00000 0.00000 -1.87829\nCl 0.00000 0.00000 1.87829", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 34, - "num_orbitals": 36 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -919.2640150271372, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "0e393c20-3915-42b9-a8aa-29bf53548269", + "creation_timestamp": "2024-11-20T00:12:01.321522", + "calendar_due_date": null, + "short_name": "cl2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz", - "instance_data_checksum": "2ed00deec49da422be73713fb9c849bc72752604", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "5277b7f4-854c-45a4-a98e-95db9b40c071", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk", - "instance_data_checksum": "0090576543f0d265382df3dd6ef6171efd52db49", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "214bb702-d7bc-4141-8cf3-f6979ba0f67a", - "features": { - "molecule_name": "cl2_cc-pVQZ", - "geometry": "Cl 0.00000 0.00000 -1.87829\nCl 0.00000 0.00000 1.87829", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 34, - "num_orbitals": 118 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -919.477844293124, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "7b8c2dbd-8966-4eb4-83af-8acb07454e8a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVQZ.7b8c2dbd-8966-4eb4-83af-8acb07454e8a.gz", - "instance_data_checksum": "0e1230a2d1786f7d5670dfa736b69e55fe3e6594", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "dba5899f-164d-4e94-85f7-a1d8757179ab", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVQZ.dba5899f-164d-4e94-85f7-a1d8757179ab.chk", - "instance_data_checksum": "646bf2c85aae3c8f1aaf352fd41f5b6b69faad1a", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "35e4c771-0f4f-4413-b42f-132f1e606cb0", - "features": { - "molecule_name": "cl2_cc-pVTZ", - "geometry": "Cl 0.00000 0.00000 -1.87829\nCl 0.00000 0.00000 1.87829", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 34, - "num_orbitals": 68 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -919.4281753393263, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "c01649e2-8c5c-4827-a037-1ede2159e558", + "features": { + "molecule_name": "cl2_cc-pVDZ", + "geometry": "Cl 0.00000 0.00000 -1.87829\nCl 0.00000 0.00000 1.87829", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 34, + "num_orbitals": 36 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -919.2640150271372, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVDZ.8d4aaf5e-4bca-4e5b-9fb0-2556228f5c52.gz", + "instance_data_checksum": "2ed00deec49da422be73713fb9c849bc72752604", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "5277b7f4-854c-45a4-a98e-95db9b40c071", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVDZ.5277b7f4-854c-45a4-a98e-95db9b40c071.chk", + "instance_data_checksum": "0090576543f0d265382df3dd6ef6171efd52db49", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "781d0704-7a95-4183-9c50-cbdbd976884a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz", - "instance_data_checksum": "e410ca47edbbe71462e01da73586c22d7301bb8f", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "214bb702-d7bc-4141-8cf3-f6979ba0f67a", + "features": { + "molecule_name": "cl2_cc-pVQZ", + "geometry": "Cl 0.00000 0.00000 -1.87829\nCl 0.00000 0.00000 1.87829", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 34, + "num_orbitals": 118 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -919.477844293124, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "7b8c2dbd-8966-4eb4-83af-8acb07454e8a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVQZ.7b8c2dbd-8966-4eb4-83af-8acb07454e8a.gz", + "instance_data_checksum": "0e1230a2d1786f7d5670dfa736b69e55fe3e6594", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "dba5899f-164d-4e94-85f7-a1d8757179ab", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVQZ.dba5899f-164d-4e94-85f7-a1d8757179ab.chk", + "instance_data_checksum": "646bf2c85aae3c8f1aaf352fd41f5b6b69faad1a", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "27d1c1c2-cd2f-4637-bb4c-b1535dff60a5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk", - "instance_data_checksum": "d679c95d015a68f8fabec30a5c04c82fd8480b31", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "35e4c771-0f4f-4413-b42f-132f1e606cb0", + "features": { + "molecule_name": "cl2_cc-pVTZ", + "geometry": "Cl 0.00000 0.00000 -1.87829\nCl 0.00000 0.00000 1.87829", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 34, + "num_orbitals": 68 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -919.4281753393263, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "781d0704-7a95-4183-9c50-cbdbd976884a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.cl2_cc-pVTZ.781d0704-7a95-4183-9c50-cbdbd976884a.gz", + "instance_data_checksum": "e410ca47edbbe71462e01da73586c22d7301bb8f", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "27d1c1c2-cd2f-4637-bb4c-b1535dff60a5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/cl2_cc-pVTZ.27d1c1c2-cd2f-4637-bb4c-b1535dff60a5.chk", + "instance_data_checksum": "d679c95d015a68f8fabec30a5c04c82fd8480b31", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json b/problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json index 934755b..fb2c810 100644 --- a/problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json +++ b/problem_instances/problem_instance.f2_0.e3e78b41-577d-4536-a63f-7e968eeb6493.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "e3e78b41-577d-4536-a63f-7e968eeb6493", - "creation_timestamp": "2024-11-20T00:12:53.260243", - "calendar_due_date": null, - "short_name": "f2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "94fc2317-29af-43a1-aaec-dade9850ca27", - "features": { - "molecule_name": "f2_cc-pVDZ", - "geometry": "F 0.00000 0.00000 -1.33396\nF 0.00000 0.00000 1.33396", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -199.0993683699105, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "e3e78b41-577d-4536-a63f-7e968eeb6493", + "creation_timestamp": "2024-11-20T00:12:53.260243", + "calendar_due_date": null, + "short_name": "f2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "ac269a87-2bc4-458e-8f4a-64f524c77044", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz", - "instance_data_checksum": "04c7c5a149bfd9fb1e953e24719ede19838db6ee", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "6f7d1bce-200d-46a7-a655-d1e01cdfa6c1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk", - "instance_data_checksum": "ed8ff95d7fa0a7c58449684f05c3d2b8fec095cd", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "fa8e83f2-cec5-4609-9b77-d713608a6b53", - "features": { - "molecule_name": "f2_cc-pVQZ", - "geometry": "F 0.00000 0.00000 -1.33396\nF 0.00000 0.00000 1.33396", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 110 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -199.3605311277988, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "29d645f8-ce30-4e18-9f41-644ac5f9d922", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVQZ.29d645f8-ce30-4e18-9f41-644ac5f9d922.gz", - "instance_data_checksum": "a8c43afa5bd149e978b4ecf72af1c9b365884f42", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "5c169867-7d8c-44d8-8b34-4ecc34cd9649", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVQZ.5c169867-7d8c-44d8-8b34-4ecc34cd9649.chk", - "instance_data_checksum": "e11db8770deb97f456a2a2679f549f782e714752", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "3fb371ad-c738-40ae-b9ae-80e5bce8f2ac", - "features": { - "molecule_name": "f2_cc-pVTZ", - "geometry": "F 0.00000 0.00000 -1.33396\nF 0.00000 0.00000 1.33396", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 60 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -199.2976230688276, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "94fc2317-29af-43a1-aaec-dade9850ca27", + "features": { + "molecule_name": "f2_cc-pVDZ", + "geometry": "F 0.00000 0.00000 -1.33396\nF 0.00000 0.00000 1.33396", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -199.0993683699105, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "ac269a87-2bc4-458e-8f4a-64f524c77044", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVDZ.ac269a87-2bc4-458e-8f4a-64f524c77044.gz", + "instance_data_checksum": "04c7c5a149bfd9fb1e953e24719ede19838db6ee", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6f7d1bce-200d-46a7-a655-d1e01cdfa6c1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVDZ.6f7d1bce-200d-46a7-a655-d1e01cdfa6c1.chk", + "instance_data_checksum": "ed8ff95d7fa0a7c58449684f05c3d2b8fec095cd", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "3c3967d4-17c1-4947-9465-b9223b01e694", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz", - "instance_data_checksum": "2b2f55b02b93fe59d052a769cf3c379950709e87", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "fa8e83f2-cec5-4609-9b77-d713608a6b53", + "features": { + "molecule_name": "f2_cc-pVQZ", + "geometry": "F 0.00000 0.00000 -1.33396\nF 0.00000 0.00000 1.33396", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 110 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -199.3605311277988, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "29d645f8-ce30-4e18-9f41-644ac5f9d922", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVQZ.29d645f8-ce30-4e18-9f41-644ac5f9d922.gz", + "instance_data_checksum": "a8c43afa5bd149e978b4ecf72af1c9b365884f42", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "5c169867-7d8c-44d8-8b34-4ecc34cd9649", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVQZ.5c169867-7d8c-44d8-8b34-4ecc34cd9649.chk", + "instance_data_checksum": "e11db8770deb97f456a2a2679f549f782e714752", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "8627efa5-5412-4e91-9cd0-2a582c3c7c20", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk", - "instance_data_checksum": "9667ba7009c135307ef8eb83683b0b534395ae2a", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "3fb371ad-c738-40ae-b9ae-80e5bce8f2ac", + "features": { + "molecule_name": "f2_cc-pVTZ", + "geometry": "F 0.00000 0.00000 -1.33396\nF 0.00000 0.00000 1.33396", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 60 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -199.2976230688276, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "3c3967d4-17c1-4947-9465-b9223b01e694", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.f2_cc-pVTZ.3c3967d4-17c1-4947-9465-b9223b01e694.gz", + "instance_data_checksum": "2b2f55b02b93fe59d052a769cf3c379950709e87", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "8627efa5-5412-4e91-9cd0-2a582c3c7c20", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/f2_cc-pVTZ.8627efa5-5412-4e91-9cd0-2a582c3c7c20.chk", + "instance_data_checksum": "9667ba7009c135307ef8eb83683b0b534395ae2a", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json b/problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json index e31ee62..409b135 100644 --- a/problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json +++ b/problem_instances/problem_instance.h2_c_o_0.25fd617b-8e7f-4422-9e97-cc3f6b0d3876.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "25fd617b-8e7f-4422-9e97-cc3f6b0d3876", - "creation_timestamp": "2024-11-20T00:13:05.658746", - "calendar_due_date": null, - "short_name": "h2_c_o_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "d58cb72b-e144-4164-aec0-309aaef6394c", - "features": { - "molecule_name": "h2_c_o_cc-pVDZ", - "geometry": "H -1.76907 0.00000 -2.09344\nH 1.76907 0.00000 -2.09344\nC 0.00000 0.00000 -1.00086\nO 0.00000 0.00000 1.27400", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 38 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -114.2196776531971, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "25fd617b-8e7f-4422-9e97-cc3f6b0d3876", + "creation_timestamp": "2024-11-20T00:13:05.658746", + "calendar_due_date": null, + "short_name": "h2_c_o_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "d3d8851e-f3df-490c-975a-467933bd9fa1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz", - "instance_data_checksum": "c9851351f6517f937bbc93fc831cf06075ab63be", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "25a78420-0b29-4de5-acdc-104aa0f0b9fb", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk", - "instance_data_checksum": "390641f218d7bfdb164a48773f3d9b945428d3af", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae", - "features": { - "molecule_name": "h2_c_o_cc-pVTZ", - "geometry": "H -1.76907 0.00000 -2.09344\nH 1.76907 0.00000 -2.09344\nC 0.00000 0.00000 -1.00086\nO 0.00000 0.00000 1.27400", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -114.33491928834412, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "f1c78add-0e23-423a-bb96-f1370626aa47", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz", - "instance_data_checksum": "540743c5f2243240f98d60db444845eda2bfccc3", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "d58cb72b-e144-4164-aec0-309aaef6394c", + "features": { + "molecule_name": "h2_c_o_cc-pVDZ", + "geometry": "H -1.76907 0.00000 -2.09344\nH 1.76907 0.00000 -2.09344\nC 0.00000 0.00000 -1.00086\nO 0.00000 0.00000 1.27400", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 38 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -114.2196776531971, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "d3d8851e-f3df-490c-975a-467933bd9fa1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVDZ.d3d8851e-f3df-490c-975a-467933bd9fa1.gz", + "instance_data_checksum": "c9851351f6517f937bbc93fc831cf06075ab63be", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "25a78420-0b29-4de5-acdc-104aa0f0b9fb", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVDZ.25a78420-0b29-4de5-acdc-104aa0f0b9fb.chk", + "instance_data_checksum": "390641f218d7bfdb164a48773f3d9b945428d3af", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "30bd24e2-947b-4917-89bb-8bdb17406ff5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk", - "instance_data_checksum": "937f708ca5ecda6baba174f6c3c4b8ec9dfc2da8", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "ed09e1bf-40f3-4bf0-b9c7-7bb1990c5cae", + "features": { + "molecule_name": "h2_c_o_cc-pVTZ", + "geometry": "H -1.76907 0.00000 -2.09344\nH 1.76907 0.00000 -2.09344\nC 0.00000 0.00000 -1.00086\nO 0.00000 0.00000 1.27400", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -114.33491928834412, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "f1c78add-0e23-423a-bb96-f1370626aa47", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_c_o_cc-pVTZ.f1c78add-0e23-423a-bb96-f1370626aa47.gz", + "instance_data_checksum": "540743c5f2243240f98d60db444845eda2bfccc3", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "30bd24e2-947b-4917-89bb-8bdb17406ff5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_c_o_cc-pVTZ.30bd24e2-947b-4917-89bb-8bdb17406ff5.chk", + "instance_data_checksum": "937f708ca5ecda6baba174f6c3c4b8ec9dfc2da8", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json b/problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json index 10c387e..338ac0f 100644 --- a/problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json +++ b/problem_instances/problem_instance.h2_o2_0.cc7044d7-28e0-4fe2-bd6b-c9c758da4776.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "cc7044d7-28e0-4fe2-bd6b-c9c758da4776", - "creation_timestamp": "2024-11-20T00:13:08.335479", - "calendar_due_date": null, - "short_name": "h2_o2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "85743547-31ba-48ff-b854-220e4b9b620f", - "features": { - "molecule_name": "h2_o2_cc-pVDZ", - "geometry": "H -1.68690 -1.49313 0.88014\nH 1.68690 1.49313 0.88014\nO -1.37100 0.00000 -0.11002\nO 1.37100 0.00000 -0.11002", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 38 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -151.195410841039, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "cc7044d7-28e0-4fe2-bd6b-c9c758da4776", + "creation_timestamp": "2024-11-20T00:13:08.335479", + "calendar_due_date": null, + "short_name": "h2_o2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "459b2739-8810-4cd9-82c4-4285c36a0193", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz", - "instance_data_checksum": "4f5092c0da22f6be9e40ccc2dba476c7d74ed124", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "ba9db214-256b-4302-9fc3-53c07a2a38f7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk", - "instance_data_checksum": "3b799c3b80bbd5f7d1c4d3a1a2770a4cf0d4221d", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "ae328238-7f54-43e2-bf9a-01c60563e578", - "features": { - "molecule_name": "h2_o2_cc-pVTZ", - "geometry": "H -1.68690 -1.49313 0.88014\nH 1.68690 1.49313 0.88014\nO -1.37100 0.00000 -0.11002\nO 1.37100 0.00000 -0.11002", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 88 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -151.35987577588998, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "1a0cce83-5b61-4c4e-a5d4-8825a9b89f65", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz", - "instance_data_checksum": "6b6a93ad2ff91340c6a737fb041f3d39ddddb4ef", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "85743547-31ba-48ff-b854-220e4b9b620f", + "features": { + "molecule_name": "h2_o2_cc-pVDZ", + "geometry": "H -1.68690 -1.49313 0.88014\nH 1.68690 1.49313 0.88014\nO -1.37100 0.00000 -0.11002\nO 1.37100 0.00000 -0.11002", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 38 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -151.195410841039, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "459b2739-8810-4cd9-82c4-4285c36a0193", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVDZ.459b2739-8810-4cd9-82c4-4285c36a0193.gz", + "instance_data_checksum": "4f5092c0da22f6be9e40ccc2dba476c7d74ed124", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "ba9db214-256b-4302-9fc3-53c07a2a38f7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVDZ.ba9db214-256b-4302-9fc3-53c07a2a38f7.chk", + "instance_data_checksum": "3b799c3b80bbd5f7d1c4d3a1a2770a4cf0d4221d", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "a269bb23-789a-4e5d-95fb-79e799b7b57d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk", - "instance_data_checksum": "a7167c2272b4fafeee58a15a5a8fe507a3c27f57", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "ae328238-7f54-43e2-bf9a-01c60563e578", + "features": { + "molecule_name": "h2_o2_cc-pVTZ", + "geometry": "H -1.68690 -1.49313 0.88014\nH 1.68690 1.49313 0.88014\nO -1.37100 0.00000 -0.11002\nO 1.37100 0.00000 -0.11002", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 88 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -151.35987577588998, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1a0cce83-5b61-4c4e-a5d4-8825a9b89f65", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o2_cc-pVTZ.1a0cce83-5b61-4c4e-a5d4-8825a9b89f65.gz", + "instance_data_checksum": "6b6a93ad2ff91340c6a737fb041f3d39ddddb4ef", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "a269bb23-789a-4e5d-95fb-79e799b7b57d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o2_cc-pVTZ.a269bb23-789a-4e5d-95fb-79e799b7b57d.chk", + "instance_data_checksum": "a7167c2272b4fafeee58a15a5a8fe507a3c27f57", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json b/problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json index c8f6ca1..89ae15a 100644 --- a/problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json +++ b/problem_instances/problem_instance.h2_o_0.9b8083ab-ea59-47db-894c-95a0d2ba3cb6.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "9b8083ab-ea59-47db-894c-95a0d2ba3cb6", - "creation_timestamp": "2024-11-20T00:13:14.689194", - "calendar_due_date": null, - "short_name": "h2_o_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "80d75334-b878-41ec-99a8-b21277f3df60", - "features": { - "molecule_name": "h2_o_cc-pVDZ", - "geometry": "H -1.43082 0.00000 -0.88630\nH 1.43082 0.00000 -0.88630\nO 0.00000 0.00000 0.22157", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 24 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -76.24166946152931, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "9b8083ab-ea59-47db-894c-95a0d2ba3cb6", + "creation_timestamp": "2024-11-20T00:13:14.689194", + "calendar_due_date": null, + "short_name": "h2_o_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "96954db2-ef3e-47fd-82f8-2ac3cbfd6c17", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz", - "instance_data_checksum": "bb44048e17cc5b0ddb2c2aafccf22eba92adb604", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "3a9877c5-bdd8-42e6-82de-5017afd0758b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk", - "instance_data_checksum": "94389c522dfe990deec38932118d646263375189", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "5e576716-0df8-4712-8f03-ea1ac3808e35", - "features": { - "molecule_name": "h2_o_cc-pVQZ", - "geometry": "H -1.43082 0.00000 -0.88630\nH 1.43082 0.00000 -0.88630\nO 0.00000 0.00000 0.22157", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 115 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -76.36018684173865, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "26e93a92-0fb0-43bf-9c8d-6b97eb974d27", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVQZ.26e93a92-0fb0-43bf-9c8d-6b97eb974d27.gz", - "instance_data_checksum": "4dfd67cb7425241245797e7250eda5d1269769ee", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "0480d761-3895-4b3c-9bea-616160b3c807", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVQZ.0480d761-3895-4b3c-9bea-616160b3c807.chk", - "instance_data_checksum": "421c36d283326ca42b38dc5d84945ff80301b3ad", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "4e395cc5-b5d2-4b82-95a2-1276262386c8", - "features": { - "molecule_name": "h2_o_cc-pVTZ", - "geometry": "H -1.43082 0.00000 -0.88630\nH 1.43082 0.00000 -0.88630\nO 0.00000 0.00000 0.22157", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 58 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -76.33261029487801, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "80d75334-b878-41ec-99a8-b21277f3df60", + "features": { + "molecule_name": "h2_o_cc-pVDZ", + "geometry": "H -1.43082 0.00000 -0.88630\nH 1.43082 0.00000 -0.88630\nO 0.00000 0.00000 0.22157", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 24 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -76.24166946152931, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "96954db2-ef3e-47fd-82f8-2ac3cbfd6c17", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVDZ.96954db2-ef3e-47fd-82f8-2ac3cbfd6c17.gz", + "instance_data_checksum": "bb44048e17cc5b0ddb2c2aafccf22eba92adb604", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "3a9877c5-bdd8-42e6-82de-5017afd0758b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVDZ.3a9877c5-bdd8-42e6-82de-5017afd0758b.chk", + "instance_data_checksum": "94389c522dfe990deec38932118d646263375189", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "dd869557-00f9-421f-ab39-faa9d8e05df2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz", - "instance_data_checksum": "0c5effeb997ae69e7c4d67e34170816c661eae8a", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "5e576716-0df8-4712-8f03-ea1ac3808e35", + "features": { + "molecule_name": "h2_o_cc-pVQZ", + "geometry": "H -1.43082 0.00000 -0.88630\nH 1.43082 0.00000 -0.88630\nO 0.00000 0.00000 0.22157", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 115 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -76.36018684173865, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "26e93a92-0fb0-43bf-9c8d-6b97eb974d27", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVQZ.26e93a92-0fb0-43bf-9c8d-6b97eb974d27.gz", + "instance_data_checksum": "4dfd67cb7425241245797e7250eda5d1269769ee", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "0480d761-3895-4b3c-9bea-616160b3c807", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVQZ.0480d761-3895-4b3c-9bea-616160b3c807.chk", + "instance_data_checksum": "421c36d283326ca42b38dc5d84945ff80301b3ad", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "8d8f097e-dd3e-48ed-8cb8-204760a8cfa4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk", - "instance_data_checksum": "ab19fd28990c7e02ea96c712deea4ed888e081da", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "4e395cc5-b5d2-4b82-95a2-1276262386c8", + "features": { + "molecule_name": "h2_o_cc-pVTZ", + "geometry": "H -1.43082 0.00000 -0.88630\nH 1.43082 0.00000 -0.88630\nO 0.00000 0.00000 0.22157", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 58 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -76.33261029487801, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "dd869557-00f9-421f-ab39-faa9d8e05df2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_o_cc-pVTZ.dd869557-00f9-421f-ab39-faa9d8e05df2.gz", + "instance_data_checksum": "0c5effeb997ae69e7c4d67e34170816c661eae8a", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "8d8f097e-dd3e-48ed-8cb8-204760a8cfa4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_o_cc-pVTZ.8d8f097e-dd3e-48ed-8cb8-204760a8cfa4.chk", + "instance_data_checksum": "ab19fd28990c7e02ea96c712deea4ed888e081da", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json b/problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json index a4ce7ed..96437c4 100644 --- a/problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json +++ b/problem_instances/problem_instance.h2_s_0.208f2e50-2b56-4e72-815a-cba5cec1264c.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "208f2e50-2b56-4e72-815a-cba5cec1264c", - "creation_timestamp": "2024-11-20T00:13:24.663103", - "calendar_due_date": null, - "short_name": "h2_s_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "f2f09d9f-8328-4d4a-ba91-089f9e56bf0d", - "features": { - "molecule_name": "h2_s_cc-pVDZ", - "geometry": "H -1.81569 0.00000 -1.55857\nH 1.81569 0.00000 -1.55857\nS 0.00000 0.00000 0.19483", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -398.86551956628944, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "208f2e50-2b56-4e72-815a-cba5cec1264c", + "creation_timestamp": "2024-11-20T00:13:24.663103", + "calendar_due_date": null, + "short_name": "h2_s_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "11a0ff0b-3c6f-416f-be8a-a02acd56aeb9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz", - "instance_data_checksum": "89d42b9abe47be68e3529c69a54035c08984ca9c", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "b28fc567-776a-49e9-b537-f885125f2e41", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk", - "instance_data_checksum": "b0a18b7b3c8861519346707f9ca5dc97ec8009c1", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "3d5186f9-82b3-4de0-9bc1-242d7bdb678a", - "features": { - "molecule_name": "h2_s_cc-pVQZ", - "geometry": "H -1.81569 0.00000 -1.55857\nH 1.81569 0.00000 -1.55857\nS 0.00000 0.00000 0.19483", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 119 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -398.9566398132811, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "57afbbf8-5819-4ee7-b540-95974b8a1a3f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVQZ.57afbbf8-5819-4ee7-b540-95974b8a1a3f.gz", - "instance_data_checksum": "c22cff3327dcf870245c2bf89872265c45cb2c36", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "6474909a-c9c8-4e8b-be9c-71207ece21ea", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVQZ.6474909a-c9c8-4e8b-be9c-71207ece21ea.chk", - "instance_data_checksum": "6743f8d8c02e07c1a1cc60ba243761055cdac328", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "ec0baf59-05f5-49df-b5e5-8f887d822a10", - "features": { - "molecule_name": "h2_s_cc-pVTZ", - "geometry": "H -1.81569 0.00000 -1.55857\nH 1.81569 0.00000 -1.55857\nS 0.00000 0.00000 0.19483", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 62 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -398.9364091574969, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "f2f09d9f-8328-4d4a-ba91-089f9e56bf0d", + "features": { + "molecule_name": "h2_s_cc-pVDZ", + "geometry": "H -1.81569 0.00000 -1.55857\nH 1.81569 0.00000 -1.55857\nS 0.00000 0.00000 0.19483", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -398.86551956628944, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "11a0ff0b-3c6f-416f-be8a-a02acd56aeb9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVDZ.11a0ff0b-3c6f-416f-be8a-a02acd56aeb9.gz", + "instance_data_checksum": "89d42b9abe47be68e3529c69a54035c08984ca9c", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b28fc567-776a-49e9-b537-f885125f2e41", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVDZ.b28fc567-776a-49e9-b537-f885125f2e41.chk", + "instance_data_checksum": "b0a18b7b3c8861519346707f9ca5dc97ec8009c1", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "83f0f242-e184-4581-a77a-f019731d8a6f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz", - "instance_data_checksum": "fa2247c0f3a2003c01800ce81ec52b721945904e", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "3d5186f9-82b3-4de0-9bc1-242d7bdb678a", + "features": { + "molecule_name": "h2_s_cc-pVQZ", + "geometry": "H -1.81569 0.00000 -1.55857\nH 1.81569 0.00000 -1.55857\nS 0.00000 0.00000 0.19483", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 119 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -398.9566398132811, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "57afbbf8-5819-4ee7-b540-95974b8a1a3f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVQZ.57afbbf8-5819-4ee7-b540-95974b8a1a3f.gz", + "instance_data_checksum": "c22cff3327dcf870245c2bf89872265c45cb2c36", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6474909a-c9c8-4e8b-be9c-71207ece21ea", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVQZ.6474909a-c9c8-4e8b-be9c-71207ece21ea.chk", + "instance_data_checksum": "6743f8d8c02e07c1a1cc60ba243761055cdac328", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "2081f24a-d7ea-452a-b9bc-9901d06282d6", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk", - "instance_data_checksum": "48e38214612aba564ff1af63c4fcf258ca1146e9", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "ec0baf59-05f5-49df-b5e5-8f887d822a10", + "features": { + "molecule_name": "h2_s_cc-pVTZ", + "geometry": "H -1.81569 0.00000 -1.55857\nH 1.81569 0.00000 -1.55857\nS 0.00000 0.00000 0.19483", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 62 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -398.9364091574969, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "83f0f242-e184-4581-a77a-f019731d8a6f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h2_s_cc-pVTZ.83f0f242-e184-4581-a77a-f019731d8a6f.gz", + "instance_data_checksum": "fa2247c0f3a2003c01800ce81ec52b721945904e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "2081f24a-d7ea-452a-b9bc-9901d06282d6", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h2_s_cc-pVTZ.2081f24a-d7ea-452a-b9bc-9901d06282d6.chk", + "instance_data_checksum": "48e38214612aba564ff1af63c4fcf258ca1146e9", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json b/problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json index 5666f2f..a694d2f 100644 --- a/problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json +++ b/problem_instances/problem_instance.h3_c_o_h_0.5524b5e5-adba-4322-9808-69e75e4335b2.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "5524b5e5-adba-4322-9808-69e75e4335b2", - "creation_timestamp": "2024-11-20T00:13:35.970455", - "calendar_due_date": null, - "short_name": "h3_c_o_h_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "fc3586af-0290-4a4a-81e1-422a1d331a09", - "features": { - "molecule_name": "h3_c_o_h_cc-pVDZ", - "geometry": "H -2.05405 1.84426 0.00000\nH 1.62628 -1.99751 0.00000\nH 0.82797 2.02502 -1.68098\nH 0.82797 2.02502 1.68098\nC -0.08773 1.25302 0.00000\nO -0.08773 -1.42686 0.00000", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 48 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -115.4210293277143, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "5524b5e5-adba-4322-9808-69e75e4335b2", + "creation_timestamp": "2024-11-20T00:13:35.970455", + "calendar_due_date": null, + "short_name": "h3_c_o_h_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "26a32758-4c43-4add-a12e-7273b2ddfd0e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz", - "instance_data_checksum": "bdfca3af6e44d0b5aacf38022b55f32f7b107ac9", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk", - "instance_data_checksum": "7dd803bb219b5bf829adac7dbab7945014f9ae1e", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "7ecc9a42-2b18-4179-81ec-583598fa579b", - "features": { - "molecule_name": "h3_c_o_h_cc-pVTZ", - "geometry": "H -2.05405 1.84426 0.00000\nH 1.62628 -1.99751 0.00000\nH 0.82797 2.02502 -1.68098\nH 0.82797 2.02502 1.68098\nC -0.08773 1.25302 0.00000\nO -0.08773 -1.42686 0.00000", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 116 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -115.551639498993, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "5f3af6fb-63d1-41cf-9e52-ea4fffcca51c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVTZ.5f3af6fb-63d1-41cf-9e52-ea4fffcca51c.gz", - "instance_data_checksum": "ccbf3abcf6d33ce32cdf109aa09ce0163bf81dcf", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "fc3586af-0290-4a4a-81e1-422a1d331a09", + "features": { + "molecule_name": "h3_c_o_h_cc-pVDZ", + "geometry": "H -2.05405 1.84426 0.00000\nH 1.62628 -1.99751 0.00000\nH 0.82797 2.02502 -1.68098\nH 0.82797 2.02502 1.68098\nC -0.08773 1.25302 0.00000\nO -0.08773 -1.42686 0.00000", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 48 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -115.4210293277143, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "26a32758-4c43-4add-a12e-7273b2ddfd0e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVDZ.26a32758-4c43-4add-a12e-7273b2ddfd0e.gz", + "instance_data_checksum": "bdfca3af6e44d0b5aacf38022b55f32f7b107ac9", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVDZ.fc9dd1d9-c83f-42c3-ac64-9d4b9d76800a.chk", + "instance_data_checksum": "7dd803bb219b5bf829adac7dbab7945014f9ae1e", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "05a6c52b-f0b3-440a-9954-75e0df02795a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVTZ.05a6c52b-f0b3-440a-9954-75e0df02795a.chk", - "instance_data_checksum": "d5263c99a1497e020744ae2fa663174365138987", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "7ecc9a42-2b18-4179-81ec-583598fa579b", + "features": { + "molecule_name": "h3_c_o_h_cc-pVTZ", + "geometry": "H -2.05405 1.84426 0.00000\nH 1.62628 -1.99751 0.00000\nH 0.82797 2.02502 -1.68098\nH 0.82797 2.02502 1.68098\nC -0.08773 1.25302 0.00000\nO -0.08773 -1.42686 0.00000", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 116 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -115.551639498993, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "5f3af6fb-63d1-41cf-9e52-ea4fffcca51c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_o_h_cc-pVTZ.5f3af6fb-63d1-41cf-9e52-ea4fffcca51c.gz", + "instance_data_checksum": "ccbf3abcf6d33ce32cdf109aa09ce0163bf81dcf", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "05a6c52b-f0b3-440a-9954-75e0df02795a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_o_h_cc-pVTZ.05a6c52b-f0b3-440a-9954-75e0df02795a.chk", + "instance_data_checksum": "d5263c99a1497e020744ae2fa663174365138987", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json b/problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json index cc08de0..76ec227 100644 --- a/problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json +++ b/problem_instances/problem_instance.h3_c_s_h_0.674b572a-3d6d-4418-8cc2-4755d90367ee.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "674b572a-3d6d-4418-8cc2-4755d90367ee", - "creation_timestamp": "2024-11-20T00:13:45.026598", - "calendar_due_date": null, - "short_name": "h3_c_s_h_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "ff159145-fd97-486b-bf16-fc766b362ea3", - "features": { - "molecule_name": "h3_c_s_h_cc-pVDZ", - "geometry": "H 2.41519 -1.56783 0.00000\nH -2.06207 2.75225 0.00000\nH 0.81594 2.92035 -1.68375\nH 0.81594 2.92035 1.68375\nC -0.09023 2.17339 0.00000\nS -0.09023 -1.25409 0.00000", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 26, - "num_orbitals": 52 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -438.0556770212453, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "674b572a-3d6d-4418-8cc2-4755d90367ee", + "creation_timestamp": "2024-11-20T00:13:45.026598", + "calendar_due_date": null, + "short_name": "h3_c_s_h_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "65a71ea2-097e-472c-b96a-13ddf6a0962c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz", - "instance_data_checksum": "e0708e7a3fcfb42796d9835cf574cac76ecaa721", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "2286fa4e-2324-4f1f-990e-6b397286e4d2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk", - "instance_data_checksum": "bd8fb7d0178ad743bab06bd010d81c1acade2cdf", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "ff159145-fd97-486b-bf16-fc766b362ea3", + "features": { + "molecule_name": "h3_c_s_h_cc-pVDZ", + "geometry": "H 2.41519 -1.56783 0.00000\nH -2.06207 2.75225 0.00000\nH 0.81594 2.92035 -1.68375\nH 0.81594 2.92035 1.68375\nC -0.09023 2.17339 0.00000\nS -0.09023 -1.25409 0.00000", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 26, + "num_orbitals": 52 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -438.0556770212453, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "65a71ea2-097e-472c-b96a-13ddf6a0962c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h3_c_s_h_cc-pVDZ.65a71ea2-097e-472c-b96a-13ddf6a0962c.gz", + "instance_data_checksum": "e0708e7a3fcfb42796d9835cf574cac76ecaa721", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "2286fa4e-2324-4f1f-990e-6b397286e4d2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h3_c_s_h_cc-pVDZ.2286fa4e-2324-4f1f-990e-6b397286e4d2.chk", + "instance_data_checksum": "bd8fb7d0178ad743bab06bd010d81c1acade2cdf", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json b/problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json index 7d61a89..776b1fa 100644 --- a/problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json +++ b/problem_instances/problem_instance.h_c_n_0.8846a90e-96cb-4bc3-ad06-5388212f728e.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "8846a90e-96cb-4bc3-ad06-5388212f728e", - "creation_timestamp": "2024-11-20T00:13:51.099923", - "calendar_due_date": null, - "short_name": "h_c_n_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d", - "features": { - "molecule_name": "h_c_n_cc-pVDZ", - "geometry": "H 0.00000 0.00000 -2.84018\nC 0.00000 0.00000 -0.82770\nN 0.00000 0.00000 1.35161", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 33 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -93.18988417813952, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "8846a90e-96cb-4bc3-ad06-5388212f728e", + "creation_timestamp": "2024-11-20T00:13:51.099923", + "calendar_due_date": null, + "short_name": "h_c_n_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "8ab023ed-7cdf-49e6-87d9-369a13f2ac82", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz", - "instance_data_checksum": "8def60efc1aff5799d4a6c6998e8b0429a45cfa6", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "46053168-a236-4e18-a305-965bdce3e019", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk", - "instance_data_checksum": "473a6f9aa47d3f796215044b32fe16edefc15419", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "c5ef4702-fc8d-4168-b594-8d5872fdb523", - "features": { - "molecule_name": "h_c_n_cc-pVTZ", - "geometry": "H 0.00000 0.00000 -2.84018\nC 0.00000 0.00000 -0.82770\nN 0.00000 0.00000 1.35161", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 74 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -93.27651066009084, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "6fdfd37c-a5dc-4481-b08e-87dcfec8a4de", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz", - "instance_data_checksum": "8881e1e266f88aea2df26c00b9e1a0e627958714", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "94db0c2c-89f6-4c3d-b886-a3a6a2bdad1d", + "features": { + "molecule_name": "h_c_n_cc-pVDZ", + "geometry": "H 0.00000 0.00000 -2.84018\nC 0.00000 0.00000 -0.82770\nN 0.00000 0.00000 1.35161", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 33 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -93.18988417813952, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "8ab023ed-7cdf-49e6-87d9-369a13f2ac82", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVDZ.8ab023ed-7cdf-49e6-87d9-369a13f2ac82.gz", + "instance_data_checksum": "8def60efc1aff5799d4a6c6998e8b0429a45cfa6", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "46053168-a236-4e18-a305-965bdce3e019", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVDZ.46053168-a236-4e18-a305-965bdce3e019.chk", + "instance_data_checksum": "473a6f9aa47d3f796215044b32fe16edefc15419", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "6e127086-f92c-4ff5-ab61-7999670be0e7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk", - "instance_data_checksum": "2ef5426b4cf6adafd50e549a0df436030cbcd1bf", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "c5ef4702-fc8d-4168-b594-8d5872fdb523", + "features": { + "molecule_name": "h_c_n_cc-pVTZ", + "geometry": "H 0.00000 0.00000 -2.84018\nC 0.00000 0.00000 -0.82770\nN 0.00000 0.00000 1.35161", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 74 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -93.27651066009084, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "6fdfd37c-a5dc-4481-b08e-87dcfec8a4de", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_c_n_cc-pVTZ.6fdfd37c-a5dc-4481-b08e-87dcfec8a4de.gz", + "instance_data_checksum": "8881e1e266f88aea2df26c00b9e1a0e627958714", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6e127086-f92c-4ff5-ab61-7999670be0e7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_c_n_cc-pVTZ.6e127086-f92c-4ff5-ab61-7999670be0e7.chk", + "instance_data_checksum": "2ef5426b4cf6adafd50e549a0df436030cbcd1bf", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json b/problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json index 026d719..daf0a72 100644 --- a/problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json +++ b/problem_instances/problem_instance.h_cl_0.586ce6a9-1876-459e-9b6c-be8bb1c4d1a5.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "586ce6a9-1876-459e-9b6c-be8bb1c4d1a5", - "creation_timestamp": "2024-11-20T00:13:45.870824", - "calendar_due_date": null, - "short_name": "h_cl_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "fa3bc2a8-8067-4088-909a-2ddfa655ebfb", - "features": { - "molecule_name": "h_cl_cc-pVDZ", - "geometry": "H 0.00000 0.00000 -2.27447\nCl 0.00000 0.00000 0.13379", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 23 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -460.2549892890326, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "586ce6a9-1876-459e-9b6c-be8bb1c4d1a5", + "creation_timestamp": "2024-11-20T00:13:45.870824", + "calendar_due_date": null, + "short_name": "h_cl_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "5373214f-f344-4bdb-8840-5acf3b4c07c2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz", - "instance_data_checksum": "3f663b1dc58e7d1c98c992b41e0df9625f5e507a", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "9d3c908b-f4dd-48a9-9c0b-2091b75c4f71", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk", - "instance_data_checksum": "76205b69034544894b8d946eeb3ac8a75ecf12b9", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4", - "features": { - "molecule_name": "h_cl_cc-pVQZ", - "geometry": "H 0.00000 0.00000 -2.27447\nCl 0.00000 0.00000 0.13379", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 89 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -460.363072552048, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "1235d3d0-2c41-4036-909c-807ed3c89d96", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz", - "instance_data_checksum": "e6b13ffc1a2506ee0b6d760c29759890b8311d94", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk", - "instance_data_checksum": "cd0a4f43550ac135b9ef82544f7b1f0bd779f93e", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "f0637f33-3c53-4f01-8cf7-cfd9c6f39a51", - "features": { - "molecule_name": "h_cl_cc-pVTZ", - "geometry": "H 0.00000 0.00000 -2.27447\nCl 0.00000 0.00000 0.13379", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 48 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -460.3380209658837, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "fa3bc2a8-8067-4088-909a-2ddfa655ebfb", + "features": { + "molecule_name": "h_cl_cc-pVDZ", + "geometry": "H 0.00000 0.00000 -2.27447\nCl 0.00000 0.00000 0.13379", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 23 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -460.2549892890326, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "5373214f-f344-4bdb-8840-5acf3b4c07c2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVDZ.5373214f-f344-4bdb-8840-5acf3b4c07c2.gz", + "instance_data_checksum": "3f663b1dc58e7d1c98c992b41e0df9625f5e507a", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "9d3c908b-f4dd-48a9-9c0b-2091b75c4f71", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVDZ.9d3c908b-f4dd-48a9-9c0b-2091b75c4f71.chk", + "instance_data_checksum": "76205b69034544894b8d946eeb3ac8a75ecf12b9", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "9ef07114-7e1a-4eba-a9ac-2c71c5fd518a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz", - "instance_data_checksum": "7419446fc132d79a0e304427c003e22d79d975b8", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "8f39fc4f-91dc-4f67-ab5c-00e8ffc866c4", + "features": { + "molecule_name": "h_cl_cc-pVQZ", + "geometry": "H 0.00000 0.00000 -2.27447\nCl 0.00000 0.00000 0.13379", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 89 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -460.363072552048, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1235d3d0-2c41-4036-909c-807ed3c89d96", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVQZ.1235d3d0-2c41-4036-909c-807ed3c89d96.gz", + "instance_data_checksum": "e6b13ffc1a2506ee0b6d760c29759890b8311d94", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVQZ.bb5112e8-2e25-44c8-b20c-55f6a6f5a9e5.chk", + "instance_data_checksum": "cd0a4f43550ac135b9ef82544f7b1f0bd779f93e", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "438599fa-dfe3-43b1-b0d9-e3d94412d2bb", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk", - "instance_data_checksum": "468c0d99ffad1548ef87fe3b6cfdf729e60989ca", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "f0637f33-3c53-4f01-8cf7-cfd9c6f39a51", + "features": { + "molecule_name": "h_cl_cc-pVTZ", + "geometry": "H 0.00000 0.00000 -2.27447\nCl 0.00000 0.00000 0.13379", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 48 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -460.3380209658837, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "9ef07114-7e1a-4eba-a9ac-2c71c5fd518a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_cl_cc-pVTZ.9ef07114-7e1a-4eba-a9ac-2c71c5fd518a.gz", + "instance_data_checksum": "7419446fc132d79a0e304427c003e22d79d975b8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "438599fa-dfe3-43b1-b0d9-e3d94412d2bb", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_cl_cc-pVTZ.438599fa-dfe3-43b1-b0d9-e3d94412d2bb.chk", + "instance_data_checksum": "468c0d99ffad1548ef87fe3b6cfdf729e60989ca", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json b/problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json index d4b6a5c..b2541ea 100644 --- a/problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json +++ b/problem_instances/problem_instance.h_f_0.892e3341-7186-44c6-9a1a-20f270ddc8b8.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "892e3341-7186-44c6-9a1a-20f270ddc8b8", - "creation_timestamp": "2024-11-20T00:13:53.352312", - "calendar_due_date": null, - "short_name": "h_f_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "b59bd259-4941-4cec-bca5-e2795c35d8e0", - "features": { - "molecule_name": "h_f_cc-pVDZ", - "geometry": "H 0.00000 0.00000 -1.55925\nF 0.00000 0.00000 0.17325", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 19 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -100.2286401848582, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "892e3341-7186-44c6-9a1a-20f270ddc8b8", + "creation_timestamp": "2024-11-20T00:13:53.352312", + "calendar_due_date": null, + "short_name": "h_f_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "b93a2eeb-79c3-4f98-8919-f5e0aaedcea7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz", - "instance_data_checksum": "8932e43f5959bbc333b517d8d06083878f3e7688", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "3bb657ac-2131-4ee7-9859-9e4ff876245a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk", - "instance_data_checksum": "e9bac7d704c057f995b7b6f0d4098079ad1bf9e9", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "9e3c577f-a25d-42f5-a809-61dfb63a52de", - "features": { - "molecule_name": "h_f_cc-pVQZ", - "geometry": "H 0.00000 0.00000 -1.55925\nF 0.00000 0.00000 0.17325", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 85 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -100.37341675527789, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "ff2ff7dd-2eb8-4565-a59e-76a47db07fbc", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz", - "instance_data_checksum": "9862ca96d514ee8e7bde1dfe42befd43ee3254d9", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "ddc246a3-9770-4542-8cfd-74afbff4e7a0", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk", - "instance_data_checksum": "28afb689d81707838538cf955c0b4cd631c9ec71", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "daa86ad6-bda9-4d47-a50d-4ec34801bd82", - "features": { - "molecule_name": "h_f_cc-pVTZ", - "geometry": "H 0.00000 0.00000 -1.55925\nF 0.00000 0.00000 0.17325", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 44 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -100.33860747196128, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "b59bd259-4941-4cec-bca5-e2795c35d8e0", + "features": { + "molecule_name": "h_f_cc-pVDZ", + "geometry": "H 0.00000 0.00000 -1.55925\nF 0.00000 0.00000 0.17325", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 19 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -100.2286401848582, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "b93a2eeb-79c3-4f98-8919-f5e0aaedcea7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVDZ.b93a2eeb-79c3-4f98-8919-f5e0aaedcea7.gz", + "instance_data_checksum": "8932e43f5959bbc333b517d8d06083878f3e7688", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "3bb657ac-2131-4ee7-9859-9e4ff876245a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVDZ.3bb657ac-2131-4ee7-9859-9e4ff876245a.chk", + "instance_data_checksum": "e9bac7d704c057f995b7b6f0d4098079ad1bf9e9", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "819ffa8e-51ee-4e78-aa07-17686d7a9488", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz", - "instance_data_checksum": "5c7ba14540d6dd0957bf413f2ec04b5a69c4be84", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "9e3c577f-a25d-42f5-a809-61dfb63a52de", + "features": { + "molecule_name": "h_f_cc-pVQZ", + "geometry": "H 0.00000 0.00000 -1.55925\nF 0.00000 0.00000 0.17325", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 85 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -100.37341675527789, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "ff2ff7dd-2eb8-4565-a59e-76a47db07fbc", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVQZ.ff2ff7dd-2eb8-4565-a59e-76a47db07fbc.gz", + "instance_data_checksum": "9862ca96d514ee8e7bde1dfe42befd43ee3254d9", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "ddc246a3-9770-4542-8cfd-74afbff4e7a0", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVQZ.ddc246a3-9770-4542-8cfd-74afbff4e7a0.chk", + "instance_data_checksum": "28afb689d81707838538cf955c0b4cd631c9ec71", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "7369a736-b751-4ace-a057-7f6a07194ffa", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk", - "instance_data_checksum": "3a48c45bbdbff435707cd7e1054f3788117a5276", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "daa86ad6-bda9-4d47-a50d-4ec34801bd82", + "features": { + "molecule_name": "h_f_cc-pVTZ", + "geometry": "H 0.00000 0.00000 -1.55925\nF 0.00000 0.00000 0.17325", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 44 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -100.33860747196128, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "819ffa8e-51ee-4e78-aa07-17686d7a9488", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_f_cc-pVTZ.819ffa8e-51ee-4e78-aa07-17686d7a9488.gz", + "instance_data_checksum": "5c7ba14540d6dd0957bf413f2ec04b5a69c4be84", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "7369a736-b751-4ace-a057-7f6a07194ffa", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_f_cc-pVTZ.7369a736-b751-4ace-a057-7f6a07194ffa.chk", + "instance_data_checksum": "3a48c45bbdbff435707cd7e1054f3788117a5276", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json b/problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json index 52d0f91..22860a0 100644 --- a/problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json +++ b/problem_instances/problem_instance.h_o_cl_0.ea2e13c5-6d80-466e-bd6b-6289e10ed82b.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "ea2e13c5-6d80-466e-bd6b-6289e10ed82b", - "creation_timestamp": "2024-11-20T00:13:56.281754", - "calendar_due_date": null, - "short_name": "h_o_cl_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "bd44e482-057d-42c3-a052-cbd952fa8025", - "features": { - "molecule_name": "h_o_cl_cc-pVDZ", - "geometry": "H -1.70724 2.47779 0.00000\nO 0.06829 2.07114 0.00000\nCl 0.06829 -1.12042 0.00000", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 26, - "num_orbitals": 37 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -535.2295951475559, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "ea2e13c5-6d80-466e-bd6b-6289e10ed82b", + "creation_timestamp": "2024-11-20T00:13:56.281754", + "calendar_due_date": null, + "short_name": "h_o_cl_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "95dec49b-7d4e-4889-9e31-97e21db7b329", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz", - "instance_data_checksum": "4e7202543bdb645a2720d781fcf25717a501de02", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "aa593c42-1dff-4302-b3f6-85eb6945f108", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk", - "instance_data_checksum": "1230f3a6b9b73f058504cfaadaf7140571566ae3", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "fea4b4a2-64a1-45c3-a760-83aec702bdca", - "features": { - "molecule_name": "h_o_cl_cc-pVTZ", - "geometry": "H -1.70724 2.47779 0.00000\nO 0.06829 2.07114 0.00000\nCl 0.06829 -1.12042 0.00000", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 26, - "num_orbitals": 78 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -535.3960453601376, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "e8ed1ee4-2780-4978-8d21-d1a23a30ae8d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz", - "instance_data_checksum": "cfb46335cbf6bbf120da59b6d1057eac83f1afd5", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "bd44e482-057d-42c3-a052-cbd952fa8025", + "features": { + "molecule_name": "h_o_cl_cc-pVDZ", + "geometry": "H -1.70724 2.47779 0.00000\nO 0.06829 2.07114 0.00000\nCl 0.06829 -1.12042 0.00000", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 26, + "num_orbitals": 37 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -535.2295951475559, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "95dec49b-7d4e-4889-9e31-97e21db7b329", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVDZ.95dec49b-7d4e-4889-9e31-97e21db7b329.gz", + "instance_data_checksum": "4e7202543bdb645a2720d781fcf25717a501de02", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "aa593c42-1dff-4302-b3f6-85eb6945f108", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVDZ.aa593c42-1dff-4302-b3f6-85eb6945f108.chk", + "instance_data_checksum": "1230f3a6b9b73f058504cfaadaf7140571566ae3", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "3f652fb4-0324-46c1-ae9a-d69ed4da1756", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk", - "instance_data_checksum": "2f6f1c4f057120322042b5d344366f193c5b51cc", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "fea4b4a2-64a1-45c3-a760-83aec702bdca", + "features": { + "molecule_name": "h_o_cl_cc-pVTZ", + "geometry": "H -1.70724 2.47779 0.00000\nO 0.06829 2.07114 0.00000\nCl 0.06829 -1.12042 0.00000", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 26, + "num_orbitals": 78 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -535.3960453601376, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "e8ed1ee4-2780-4978-8d21-d1a23a30ae8d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.h_o_cl_cc-pVTZ.e8ed1ee4-2780-4978-8d21-d1a23a30ae8d.gz", + "instance_data_checksum": "cfb46335cbf6bbf120da59b6d1057eac83f1afd5", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "3f652fb4-0324-46c1-ae9a-d69ed4da1756", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/h_o_cl_cc-pVTZ.3f652fb4-0324-46c1-ae9a-d69ed4da1756.chk", + "instance_data_checksum": "2f6f1c4f057120322042b5d344366f193c5b51cc", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json b/problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json index 58bcad3..0afbc75 100644 --- a/problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json +++ b/problem_instances/problem_instance.li2_0.3301a356-21a9-472b-8021-f02f4d2c9eec.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "3301a356-21a9-472b-8021-f02f4d2c9eec", - "creation_timestamp": "2024-11-20T00:13:59.697642", - "calendar_due_date": null, - "short_name": "li2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0", - "features": { - "molecule_name": "li2_cc-pVDZ", - "geometry": "Li 0.00000 0.00000 -2.52562\nLi 0.00000 0.00000 2.52562", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 6, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -14.90054725426568, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "3301a356-21a9-472b-8021-f02f4d2c9eec", + "creation_timestamp": "2024-11-20T00:13:59.697642", + "calendar_due_date": null, + "short_name": "li2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "243670ee-2d2e-4d90-abc1-16938a04a80b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz", - "instance_data_checksum": "560718aadb00671935f093404a5356321ea99555", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "948cb44e-e229-4be7-ba48-8ee73e042a6a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk", - "instance_data_checksum": "07620efc96c0869ae04e7d475c4bba12d4d6b4f8", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "aaa24a30-ade6-44a6-b6aa-51bf54c31eef", - "features": { - "molecule_name": "li2_cc-pVQZ", - "geometry": "Li 0.00000 0.00000 -2.52562\nLi 0.00000 0.00000 2.52562", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 6, - "num_orbitals": 110 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -14.903673820903151, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "6224abe8-831e-4b52-b8d9-8ebac0a35c2b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz", - "instance_data_checksum": "11d663d37af2a50f155de65de390007798b6007f", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "2c2461b8-9343-4405-a3d5-aadd0a6cdac9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVQZ.2c2461b8-9343-4405-a3d5-aadd0a6cdac9.chk", - "instance_data_checksum": "7699b1a4fcbe41622dba2e5592a4a8b98d6f16eb", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "410cd417-988a-4f7f-99ad-93dda7eacdcb", - "features": { - "molecule_name": "li2_cc-pVTZ", - "geometry": "Li 0.00000 0.00000 -2.52562\nLi 0.00000 0.00000 2.52562", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 6, - "num_orbitals": 60 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -14.903161904021912, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "e7d3b8bd-ff6c-44f6-8a9e-b9b75396cee0", + "features": { + "molecule_name": "li2_cc-pVDZ", + "geometry": "Li 0.00000 0.00000 -2.52562\nLi 0.00000 0.00000 2.52562", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 6, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -14.90054725426568, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "243670ee-2d2e-4d90-abc1-16938a04a80b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVDZ.243670ee-2d2e-4d90-abc1-16938a04a80b.gz", + "instance_data_checksum": "560718aadb00671935f093404a5356321ea99555", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "948cb44e-e229-4be7-ba48-8ee73e042a6a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVDZ.948cb44e-e229-4be7-ba48-8ee73e042a6a.chk", + "instance_data_checksum": "07620efc96c0869ae04e7d475c4bba12d4d6b4f8", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "26d2547c-96a4-400d-9528-9987ae6699b2", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz", - "instance_data_checksum": "07f3f24fb9a1481395dcc4051a3cebdf23b242d5", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "aaa24a30-ade6-44a6-b6aa-51bf54c31eef", + "features": { + "molecule_name": "li2_cc-pVQZ", + "geometry": "Li 0.00000 0.00000 -2.52562\nLi 0.00000 0.00000 2.52562", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 6, + "num_orbitals": 110 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -14.903673820903151, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "6224abe8-831e-4b52-b8d9-8ebac0a35c2b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVQZ.6224abe8-831e-4b52-b8d9-8ebac0a35c2b.gz", + "instance_data_checksum": "11d663d37af2a50f155de65de390007798b6007f", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "2c2461b8-9343-4405-a3d5-aadd0a6cdac9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVQZ.2c2461b8-9343-4405-a3d5-aadd0a6cdac9.chk", + "instance_data_checksum": "7699b1a4fcbe41622dba2e5592a4a8b98d6f16eb", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "e51ca409-0d43-4958-b89d-b0a3906c91d5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk", - "instance_data_checksum": "bfa06f4f97837df8e93ab71780c6170c5c8450c0", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "410cd417-988a-4f7f-99ad-93dda7eacdcb", + "features": { + "molecule_name": "li2_cc-pVTZ", + "geometry": "Li 0.00000 0.00000 -2.52562\nLi 0.00000 0.00000 2.52562", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 6, + "num_orbitals": 60 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -14.903161904021912, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "26d2547c-96a4-400d-9528-9987ae6699b2", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li2_cc-pVTZ.26d2547c-96a4-400d-9528-9987ae6699b2.gz", + "instance_data_checksum": "07f3f24fb9a1481395dcc4051a3cebdf23b242d5", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e51ca409-0d43-4958-b89d-b0a3906c91d5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li2_cc-pVTZ.e51ca409-0d43-4958-b89d-b0a3906c91d5.chk", + "instance_data_checksum": "bfa06f4f97837df8e93ab71780c6170c5c8450c0", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json b/problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json index 8ab4502..8828caf 100644 --- a/problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json +++ b/problem_instances/problem_instance.li_f_0.e48e7467-1fcd-478b-a599-f4ce881c57b9.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "e48e7467-1fcd-478b-a599-f4ce881c57b9", - "creation_timestamp": "2024-11-20T00:14:07.456280", - "calendar_due_date": null, - "short_name": "li_f_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "80043b93-039c-4d5a-abcb-84b8f25f7abb", - "features": { - "molecule_name": "li_f_cc-pVDZ", - "geometry": "F 0.00000 0.00000 1.47767\nLi 0.00000 0.00000 -1.47767", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 12, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -107.15554124510972, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "e48e7467-1fcd-478b-a599-f4ce881c57b9", + "creation_timestamp": "2024-11-20T00:14:07.456280", + "calendar_due_date": null, + "short_name": "li_f_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "19cf5a4d-e90f-4ab1-a062-b20089724a63", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz", - "instance_data_checksum": "08e62895d16a730ed6feb602db07e1f7c37661e2", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "e04452b6-2617-4dd7-a493-1d3e5e02639a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk", - "instance_data_checksum": "8564e9ec448c3cf776c87975cf881ebeadb746d4", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "0485949f-722c-49ee-a748-eec54801f021", - "features": { - "molecule_name": "li_f_cc-pVQZ", - "geometry": "F 0.00000 0.00000 1.47767\nLi 0.00000 0.00000 -1.47767", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 12, - "num_orbitals": 110 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -107.30032314741152, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "2294b211-7a05-445e-810d-4c1706e1444c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVQZ.2294b211-7a05-445e-810d-4c1706e1444c.gz", - "instance_data_checksum": "191ac263d3a21aa8bfa20307d5bfacdece895d8f", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "e2d31834-f73d-46a0-ba41-fa67b298611c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVQZ.e2d31834-f73d-46a0-ba41-fa67b298611c.chk", - "instance_data_checksum": "0bbe117dda8e6063b8b5e733766b327f834cd2a9", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "b80345ff-5df9-4fb3-86ab-0a25188b296d", - "features": { - "molecule_name": "li_f_cc-pVTZ", - "geometry": "F 0.00000 0.00000 1.47767\nLi 0.00000 0.00000 -1.47767", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 12, - "num_orbitals": 60 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -107.26376537769306, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "80043b93-039c-4d5a-abcb-84b8f25f7abb", + "features": { + "molecule_name": "li_f_cc-pVDZ", + "geometry": "F 0.00000 0.00000 1.47767\nLi 0.00000 0.00000 -1.47767", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 12, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -107.15554124510972, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "19cf5a4d-e90f-4ab1-a062-b20089724a63", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVDZ.19cf5a4d-e90f-4ab1-a062-b20089724a63.gz", + "instance_data_checksum": "08e62895d16a730ed6feb602db07e1f7c37661e2", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e04452b6-2617-4dd7-a493-1d3e5e02639a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVDZ.e04452b6-2617-4dd7-a493-1d3e5e02639a.chk", + "instance_data_checksum": "8564e9ec448c3cf776c87975cf881ebeadb746d4", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "c0df5db1-1bc0-40f5-9cff-6aa2867aba7c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz", - "instance_data_checksum": "a0bcbb03d63e335be8fcc14bedf86c69751cf9f3", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "0485949f-722c-49ee-a748-eec54801f021", + "features": { + "molecule_name": "li_f_cc-pVQZ", + "geometry": "F 0.00000 0.00000 1.47767\nLi 0.00000 0.00000 -1.47767", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 12, + "num_orbitals": 110 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -107.30032314741152, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "2294b211-7a05-445e-810d-4c1706e1444c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVQZ.2294b211-7a05-445e-810d-4c1706e1444c.gz", + "instance_data_checksum": "191ac263d3a21aa8bfa20307d5bfacdece895d8f", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e2d31834-f73d-46a0-ba41-fa67b298611c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVQZ.e2d31834-f73d-46a0-ba41-fa67b298611c.chk", + "instance_data_checksum": "0bbe117dda8e6063b8b5e733766b327f834cd2a9", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "b2aa1a42-9ae2-4fb8-b947-725b7cfe1124", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk", - "instance_data_checksum": "95545ddeea1cd6e2975c9e6a2282323e54501afc", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "b80345ff-5df9-4fb3-86ab-0a25188b296d", + "features": { + "molecule_name": "li_f_cc-pVTZ", + "geometry": "F 0.00000 0.00000 1.47767\nLi 0.00000 0.00000 -1.47767", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 12, + "num_orbitals": 60 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -107.26376537769306, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "c0df5db1-1bc0-40f5-9cff-6aa2867aba7c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_f_cc-pVTZ.c0df5db1-1bc0-40f5-9cff-6aa2867aba7c.gz", + "instance_data_checksum": "a0bcbb03d63e335be8fcc14bedf86c69751cf9f3", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b2aa1a42-9ae2-4fb8-b947-725b7cfe1124", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_f_cc-pVTZ.b2aa1a42-9ae2-4fb8-b947-725b7cfe1124.chk", + "instance_data_checksum": "95545ddeea1cd6e2975c9e6a2282323e54501afc", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json b/problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json index cb55287..09118b1 100644 --- a/problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json +++ b/problem_instances/problem_instance.li_h_0.6d355019-13aa-41fc-a530-31d5f968ba22.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "6d355019-13aa-41fc-a530-31d5f968ba22", - "creation_timestamp": "2024-11-20T00:14:16.198401", - "calendar_due_date": null, - "short_name": "li_h_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "92917287-d937-410c-bb70-c1f34224fab7", - "features": { - "molecule_name": "li_h_cc-pVDZ", - "geometry": "Li 0.00000 0.00000 0.75381\nH 0.00000 0.00000 -2.26162", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 4, - "num_orbitals": 19 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -8.014358466118416, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "6d355019-13aa-41fc-a530-31d5f968ba22", + "creation_timestamp": "2024-11-20T00:14:16.198401", + "calendar_due_date": null, + "short_name": "li_h_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "9c6f0876-5690-4391-a98c-0347d111257e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz", - "instance_data_checksum": "1659841024809b899d1e7fb9738393f9ed4de725", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "0be93350-ebd5-4fd0-bbbe-029a7cc7681b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk", - "instance_data_checksum": "1416fe5e3948eea95a8f4eb2d5fb2b44e01d4b1e", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "13b4bdcc-1cef-419a-92b1-156febff71d4", - "features": { - "molecule_name": "li_h_cc-pVQZ", - "geometry": "Li 0.00000 0.00000 0.75381\nH 0.00000 0.00000 -2.26162", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 4, - "num_orbitals": 85 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -8.023909093090127, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "c21d87dd-9338-4498-8ed6-95b0dacd75b1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz", - "instance_data_checksum": "43e9565c2429c4bf32b1091dfeac5dd4a5787b0e", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "10693a03-698b-416a-80c0-dd563193c1d4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk", - "instance_data_checksum": "31f2afc1822e37bd1b88c8f684c1faf8974eca0e", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "d15db194-aa2d-4de9-8f86-fcffeb82f38b", - "features": { - "molecule_name": "li_h_cc-pVTZ", - "geometry": "Li 0.00000 0.00000 0.75381\nH 0.00000 0.00000 -2.26162", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 4, - "num_orbitals": 44 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -8.022302449356395, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "92917287-d937-410c-bb70-c1f34224fab7", + "features": { + "molecule_name": "li_h_cc-pVDZ", + "geometry": "Li 0.00000 0.00000 0.75381\nH 0.00000 0.00000 -2.26162", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 4, + "num_orbitals": 19 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -8.014358466118416, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "9c6f0876-5690-4391-a98c-0347d111257e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVDZ.9c6f0876-5690-4391-a98c-0347d111257e.gz", + "instance_data_checksum": "1659841024809b899d1e7fb9738393f9ed4de725", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "0be93350-ebd5-4fd0-bbbe-029a7cc7681b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVDZ.0be93350-ebd5-4fd0-bbbe-029a7cc7681b.chk", + "instance_data_checksum": "1416fe5e3948eea95a8f4eb2d5fb2b44e01d4b1e", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "02d12f52-ff42-4adf-99b9-acada93cb96b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz", - "instance_data_checksum": "510eed9ff0d4bc9b2fbaa843a966d52f0872fbdb", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "13b4bdcc-1cef-419a-92b1-156febff71d4", + "features": { + "molecule_name": "li_h_cc-pVQZ", + "geometry": "Li 0.00000 0.00000 0.75381\nH 0.00000 0.00000 -2.26162", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 4, + "num_orbitals": 85 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -8.023909093090127, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "c21d87dd-9338-4498-8ed6-95b0dacd75b1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVQZ.c21d87dd-9338-4498-8ed6-95b0dacd75b1.gz", + "instance_data_checksum": "43e9565c2429c4bf32b1091dfeac5dd4a5787b0e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "10693a03-698b-416a-80c0-dd563193c1d4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVQZ.10693a03-698b-416a-80c0-dd563193c1d4.chk", + "instance_data_checksum": "31f2afc1822e37bd1b88c8f684c1faf8974eca0e", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "17337d1b-d2a5-4121-bf4a-d7236edd5c05", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk", - "instance_data_checksum": "4b74327e64a311fabb5b97708eda12f24dc6ad61", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "d15db194-aa2d-4de9-8f86-fcffeb82f38b", + "features": { + "molecule_name": "li_h_cc-pVTZ", + "geometry": "Li 0.00000 0.00000 0.75381\nH 0.00000 0.00000 -2.26162", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 4, + "num_orbitals": 44 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -8.022302449356395, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "02d12f52-ff42-4adf-99b9-acada93cb96b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.li_h_cc-pVTZ.02d12f52-ff42-4adf-99b9-acada93cb96b.gz", + "instance_data_checksum": "510eed9ff0d4bc9b2fbaa843a966d52f0872fbdb", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "17337d1b-d2a5-4121-bf4a-d7236edd5c05", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/li_h_cc-pVTZ.17337d1b-d2a5-4121-bf4a-d7236edd5c05.chk", + "instance_data_checksum": "4b74327e64a311fabb5b97708eda12f24dc6ad61", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json b/problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json index 9bf4a5b..65bd327 100644 --- a/problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json +++ b/problem_instances/problem_instance.n2_0.9bd9cde6-6daa-441a-984e-ae1c1c051e91.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "9bd9cde6-6daa-441a-984e-ae1c1c051e91", - "creation_timestamp": "2024-11-20T00:14:19.657500", - "calendar_due_date": null, - "short_name": "n2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "b9c35349-927d-47d5-8e0c-e054bbf4e4e0", - "features": { - "molecule_name": "n2_cc-pVDZ", - "geometry": "N 0.00000 0.00000 -1.03708\nN 0.00000 0.00000 1.03708", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -109.27696624442844, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "9bd9cde6-6daa-441a-984e-ae1c1c051e91", + "creation_timestamp": "2024-11-20T00:14:19.657500", + "calendar_due_date": null, + "short_name": "n2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "60c52c22-d27a-4544-8b9c-6022507611f9", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz", - "instance_data_checksum": "a83814f6ceb8837d67020c0a2250876a5edc35a9", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "a107e4ce-0b43-437a-8c59-c2c249d1798d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk", - "instance_data_checksum": "d3f2a7e88c7083cf10d630d6f3321da239b64b5e", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "9eed79e4-b195-4474-b280-fe9166a7a241", - "features": { - "molecule_name": "n2_cc-pVQZ", - "geometry": "N 0.00000 0.00000 -1.03708\nN 0.00000 0.00000 1.03708", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 110 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -109.40582662890183, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "e84ef191-bfe0-4859-96b9-0613cad743d4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVQZ.e84ef191-bfe0-4859-96b9-0613cad743d4.gz", - "instance_data_checksum": "3dc11ffeb2d906aa39cbd9a8faf4b51105f48575", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "bb706eb0-f001-4938-8b70-b9f742942f45", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVQZ.bb706eb0-f001-4938-8b70-b9f742942f45.chk", - "instance_data_checksum": "ab0542df89e5ad36b0fe37ea38bd399e7e9c8972", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "666185aa-b65d-4f73-8846-ae9693388d9d", - "features": { - "molecule_name": "n2_cc-pVTZ", - "geometry": "N 0.00000 0.00000 -1.03708\nN 0.00000 0.00000 1.03708", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 14, - "num_orbitals": 60 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -109.37529859279891, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "b9c35349-927d-47d5-8e0c-e054bbf4e4e0", + "features": { + "molecule_name": "n2_cc-pVDZ", + "geometry": "N 0.00000 0.00000 -1.03708\nN 0.00000 0.00000 1.03708", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -109.27696624442844, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "60c52c22-d27a-4544-8b9c-6022507611f9", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVDZ.60c52c22-d27a-4544-8b9c-6022507611f9.gz", + "instance_data_checksum": "a83814f6ceb8837d67020c0a2250876a5edc35a9", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "a107e4ce-0b43-437a-8c59-c2c249d1798d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVDZ.a107e4ce-0b43-437a-8c59-c2c249d1798d.chk", + "instance_data_checksum": "d3f2a7e88c7083cf10d630d6f3321da239b64b5e", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "48512c28-04a3-4e3b-b6b2-3e4b654c1887", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz", - "instance_data_checksum": "bd3897492518fa68f9075d82a652161f47f8e886", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "9eed79e4-b195-4474-b280-fe9166a7a241", + "features": { + "molecule_name": "n2_cc-pVQZ", + "geometry": "N 0.00000 0.00000 -1.03708\nN 0.00000 0.00000 1.03708", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 110 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -109.40582662890183, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "e84ef191-bfe0-4859-96b9-0613cad743d4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVQZ.e84ef191-bfe0-4859-96b9-0613cad743d4.gz", + "instance_data_checksum": "3dc11ffeb2d906aa39cbd9a8faf4b51105f48575", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "bb706eb0-f001-4938-8b70-b9f742942f45", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVQZ.bb706eb0-f001-4938-8b70-b9f742942f45.chk", + "instance_data_checksum": "ab0542df89e5ad36b0fe37ea38bd399e7e9c8972", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "5235f91b-19a0-4122-b54f-99051ccf0480", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk", - "instance_data_checksum": "914be4a7ec828ade740a6adb236cc819a45d88c2", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "666185aa-b65d-4f73-8846-ae9693388d9d", + "features": { + "molecule_name": "n2_cc-pVTZ", + "geometry": "N 0.00000 0.00000 -1.03708\nN 0.00000 0.00000 1.03708", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 14, + "num_orbitals": 60 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -109.37529859279891, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "48512c28-04a3-4e3b-b6b2-3e4b654c1887", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_cc-pVTZ.48512c28-04a3-4e3b-b6b2-3e4b654c1887.gz", + "instance_data_checksum": "bd3897492518fa68f9075d82a652161f47f8e886", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "5235f91b-19a0-4122-b54f-99051ccf0480", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_cc-pVTZ.5235f91b-19a0-4122-b54f-99051ccf0480.chk", + "instance_data_checksum": "914be4a7ec828ade740a6adb236cc819a45d88c2", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json b/problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json index ac6f82f..df38579 100644 --- a/problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json +++ b/problem_instances/problem_instance.n2_h4_0.f1a6b508-75e8-4afb-9c81-fc61af11b523.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "f1a6b508-75e8-4afb-9c81-fc61af11b523", - "creation_timestamp": "2024-11-20T00:14:29.204121", - "calendar_due_date": null, - "short_name": "n2_h4_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "828c931b-4d5a-486e-ba26-abb293c1ccef", - "features": { - "molecule_name": "n2_h4_cc-pVDZ", - "geometry": "N 0.11225 1.35012 -0.08039\nN -0.11225 -1.35012 -0.08039\nH 0.58956 2.02052 1.64584\nH -0.58956 -2.02052 1.64584\nH -1.59860 2.06257 -0.52877\nH 1.59860 -2.06257 -0.52877", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 48 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -111.5710695308248, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "f1a6b508-75e8-4afb-9c81-fc61af11b523", + "creation_timestamp": "2024-11-20T00:14:29.204121", + "calendar_due_date": null, + "short_name": "n2_h4_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "aba33661-3ce8-4f28-824f-e98244906d94", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz", - "instance_data_checksum": "dc1ccff1873ab5dd7a18c1792167846333fe50b0", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "93193d14-3f99-4495-bcf8-e60f9d863904", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk", - "instance_data_checksum": "41e79692a2ab37d881138bff02e7f5a64082ea89", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "828c931b-4d5a-486e-ba26-abb293c1ccef", + "features": { + "molecule_name": "n2_h4_cc-pVDZ", + "geometry": "N 0.11225 1.35012 -0.08039\nN -0.11225 -1.35012 -0.08039\nH 0.58956 2.02052 1.64584\nH -0.58956 -2.02052 1.64584\nH -1.59860 2.06257 -0.52877\nH 1.59860 -2.06257 -0.52877", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 48 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -111.5710695308248, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "aba33661-3ce8-4f28-824f-e98244906d94", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n2_h4_cc-pVDZ.aba33661-3ce8-4f28-824f-e98244906d94.gz", + "instance_data_checksum": "dc1ccff1873ab5dd7a18c1792167846333fe50b0", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "93193d14-3f99-4495-bcf8-e60f9d863904", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n2_h4_cc-pVDZ.93193d14-3f99-4495-bcf8-e60f9d863904.chk", + "instance_data_checksum": "41e79692a2ab37d881138bff02e7f5a64082ea89", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json b/problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json index ecbe694..b78d236 100644 --- a/problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json +++ b/problem_instances/problem_instance.n_h3_0.127cfea5-8a7d-45a0-9012-949816a0b8d9.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "127cfea5-8a7d-45a0-9012-949816a0b8d9", - "creation_timestamp": "2024-11-20T00:14:56.630763", - "calendar_due_date": null, - "short_name": "n_h3_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "77c3a92c-066c-4043-a4a1-5e8324014d0b", - "features": { - "molecule_name": "n_h3_cc-pVDZ", - "geometry": "N 0.00000 0.00000 0.21498\nH -0.88571 1.53409 -0.50165\nH -0.88571 -1.53409 -0.50165\nH 1.77141 0.00000 -0.50165", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 29 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -56.40247687620448, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "127cfea5-8a7d-45a0-9012-949816a0b8d9", + "creation_timestamp": "2024-11-20T00:14:56.630763", + "calendar_due_date": null, + "short_name": "n_h3_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "9820e181-088a-4b00-8a14-8cafb952ccdd", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz", - "instance_data_checksum": "c8f0ca2488e04b6eeb6065a69d8a8eefc31c3fc4", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "e3cda046-ae0d-47d9-b012-7f1e5f632f71", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk", - "instance_data_checksum": "54ceb62a4054cff780ba028d15fcfa7ebe5fdcc5", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "1094e868-f84e-403b-9b54-50802b1cdb60", - "features": { - "molecule_name": "n_h3_cc-pVTZ", - "geometry": "N 0.00000 0.00000 0.21498\nH -0.88571 1.53409 -0.50165\nH -0.88571 -1.53409 -0.50165\nH 1.77141 0.00000 -0.50165", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 10, - "num_orbitals": 72 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -56.47363394407086, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "3b423f54-aa64-4331-a59b-d6c37de1fbb6", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz", - "instance_data_checksum": "06bb2fcf5f0c623dc5821e90a5e1e48594eda421", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "77c3a92c-066c-4043-a4a1-5e8324014d0b", + "features": { + "molecule_name": "n_h3_cc-pVDZ", + "geometry": "N 0.00000 0.00000 0.21498\nH -0.88571 1.53409 -0.50165\nH -0.88571 -1.53409 -0.50165\nH 1.77141 0.00000 -0.50165", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 29 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -56.40247687620448, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "9820e181-088a-4b00-8a14-8cafb952ccdd", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVDZ.9820e181-088a-4b00-8a14-8cafb952ccdd.gz", + "instance_data_checksum": "c8f0ca2488e04b6eeb6065a69d8a8eefc31c3fc4", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e3cda046-ae0d-47d9-b012-7f1e5f632f71", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVDZ.e3cda046-ae0d-47d9-b012-7f1e5f632f71.chk", + "instance_data_checksum": "54ceb62a4054cff780ba028d15fcfa7ebe5fdcc5", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "15125674-abf8-4db2-9db6-9d293b677584", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk", - "instance_data_checksum": "5ad94d8006d27c5908df0f95898b187474d710c2", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "1094e868-f84e-403b-9b54-50802b1cdb60", + "features": { + "molecule_name": "n_h3_cc-pVTZ", + "geometry": "N 0.00000 0.00000 0.21498\nH -0.88571 1.53409 -0.50165\nH -0.88571 -1.53409 -0.50165\nH 1.77141 0.00000 -0.50165", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 10, + "num_orbitals": 72 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -56.47363394407086, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "3b423f54-aa64-4331-a59b-d6c37de1fbb6", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.n_h3_cc-pVTZ.3b423f54-aa64-4331-a59b-d6c37de1fbb6.gz", + "instance_data_checksum": "06bb2fcf5f0c623dc5821e90a5e1e48594eda421", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "15125674-abf8-4db2-9db6-9d293b677584", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/n_h3_cc-pVTZ.15125674-abf8-4db2-9db6-9d293b677584.chk", + "instance_data_checksum": "5ad94d8006d27c5908df0f95898b187474d710c2", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json b/problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json index 3b23f43..60ab665 100644 --- a/problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json +++ b/problem_instances/problem_instance.na2_0.edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76", - "creation_timestamp": "2024-11-20T00:14:30.052655", - "calendar_due_date": null, - "short_name": "na2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "4fb7e994-8e7a-4acd-86d4-bb52db824cfc", - "features": { - "molecule_name": "na2_cc-pVDZ", - "geometry": "Na 0.00000 0.00000 -2.90914\nNa 0.00000 0.00000 2.90914", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 36 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -323.7308349290517, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "edb1dfc4-c9d0-41ce-902a-2cfcf97c0c76", + "creation_timestamp": "2024-11-20T00:14:30.052655", + "calendar_due_date": null, + "short_name": "na2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "4ceb8edc-937e-4cb6-9e42-51b6760b2557", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz", - "instance_data_checksum": "fda55e7b075ddd402b45b0b01324ec7802cb25f2", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "2014a3d7-1779-4d85-810f-ab908557987f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk", - "instance_data_checksum": "4aa2f9b55915aa6b5858afebcf856f41fcc58f35", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "f96de7fe-5c88-4083-8c48-72bc094cccfd", - "features": { - "molecule_name": "na2_cc-pVQZ", - "geometry": "Na 0.00000 0.00000 -2.90914\nNa 0.00000 0.00000 2.90914", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 118 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -323.74370271297147, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "4d93ba0f-4ad6-4107-b495-9284d226e13d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVQZ.4d93ba0f-4ad6-4107-b495-9284d226e13d.gz", - "instance_data_checksum": "9e4632bd767abf50188caffbfadb29c74769f4f8", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "299611a7-6df9-4cdd-ada5-ae74e038f77c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVQZ.299611a7-6df9-4cdd-ada5-ae74e038f77c.chk", - "instance_data_checksum": "23f341c3e16a48e57293a2973c4947ce89be9a7f", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "620e9ff4-07bf-4767-9237-d39aa659b8e5", - "features": { - "molecule_name": "na2_cc-pVTZ", - "geometry": "Na 0.00000 0.00000 -2.90914\nNa 0.00000 0.00000 2.90914", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 68 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -323.7421869969087, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "4fb7e994-8e7a-4acd-86d4-bb52db824cfc", + "features": { + "molecule_name": "na2_cc-pVDZ", + "geometry": "Na 0.00000 0.00000 -2.90914\nNa 0.00000 0.00000 2.90914", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 36 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -323.7308349290517, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "4ceb8edc-937e-4cb6-9e42-51b6760b2557", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVDZ.4ceb8edc-937e-4cb6-9e42-51b6760b2557.gz", + "instance_data_checksum": "fda55e7b075ddd402b45b0b01324ec7802cb25f2", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "2014a3d7-1779-4d85-810f-ab908557987f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVDZ.2014a3d7-1779-4d85-810f-ab908557987f.chk", + "instance_data_checksum": "4aa2f9b55915aa6b5858afebcf856f41fcc58f35", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "c288da42-cf53-4437-a310-24bf3e35e008", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz", - "instance_data_checksum": "4d11fe433dd02b67c42cc4a032cccf90275b5608", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "f96de7fe-5c88-4083-8c48-72bc094cccfd", + "features": { + "molecule_name": "na2_cc-pVQZ", + "geometry": "Na 0.00000 0.00000 -2.90914\nNa 0.00000 0.00000 2.90914", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 118 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -323.74370271297147, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "4d93ba0f-4ad6-4107-b495-9284d226e13d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVQZ.4d93ba0f-4ad6-4107-b495-9284d226e13d.gz", + "instance_data_checksum": "9e4632bd767abf50188caffbfadb29c74769f4f8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "299611a7-6df9-4cdd-ada5-ae74e038f77c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVQZ.299611a7-6df9-4cdd-ada5-ae74e038f77c.chk", + "instance_data_checksum": "23f341c3e16a48e57293a2973c4947ce89be9a7f", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "74e99e36-315d-4e29-a4c9-2ae0b1c932d6", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk", - "instance_data_checksum": "8058496f1915688471579c77d2b8b7450beb8ad4", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "620e9ff4-07bf-4767-9237-d39aa659b8e5", + "features": { + "molecule_name": "na2_cc-pVTZ", + "geometry": "Na 0.00000 0.00000 -2.90914\nNa 0.00000 0.00000 2.90914", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 68 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -323.7421869969087, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "c288da42-cf53-4437-a310-24bf3e35e008", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na2_cc-pVTZ.c288da42-cf53-4437-a310-24bf3e35e008.gz", + "instance_data_checksum": "4d11fe433dd02b67c42cc4a032cccf90275b5608", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "74e99e36-315d-4e29-a4c9-2ae0b1c932d6", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na2_cc-pVTZ.74e99e36-315d-4e29-a4c9-2ae0b1c932d6.chk", + "instance_data_checksum": "8058496f1915688471579c77d2b8b7450beb8ad4", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json b/problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json index 90021a5..809ba4b 100644 --- a/problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json +++ b/problem_instances/problem_instance.na_cl_0.3f141f05-532b-478d-b38a-2ae07baadc88.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "3f141f05-532b-478d-b38a-2ae07baadc88", - "creation_timestamp": "2024-11-20T00:14:44.455761", - "calendar_due_date": null, - "short_name": "na_cl_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "da831b60-89ce-4c01-96f9-c9f8a4512aab", - "features": { - "molecule_name": "na_cl_cc-pVDZ", - "geometry": "Na 0.00000 0.00000 0.00000\nCl 0.00000 0.00000 4.46127", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 28, - "num_orbitals": 36 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -621.589074729701, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "3f141f05-532b-478d-b38a-2ae07baadc88", + "creation_timestamp": "2024-11-20T00:14:44.455761", + "calendar_due_date": null, + "short_name": "na_cl_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "cd31956d-bef5-4112-9959-510170644e72", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz", - "instance_data_checksum": "fc304e696954febb83ec0d97f944ed61c066584e", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "54f78447-2f62-48c7-a584-037808c4e08c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk", - "instance_data_checksum": "7861d7a91a81c80919def29430ef89fcb7401406", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "a2f9649f-0f47-4a5d-a6a7-b0bebc848797", - "features": { - "molecule_name": "na_cl_cc-pVQZ", - "geometry": "Na 0.00000 0.00000 0.00000\nCl 0.00000 0.00000 4.46127", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 28, - "num_orbitals": 118 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -621.7073899161356, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "677d97ee-5a46-4d49-82d6-ca3fc98a59a7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVQZ.677d97ee-5a46-4d49-82d6-ca3fc98a59a7.gz", - "instance_data_checksum": "781d5a5be9c1d673bc8df3b16d88aa22383adba8", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "fc236ca4-1327-4ca6-97a1-1140fd3f6e5a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVQZ.fc236ca4-1327-4ca6-97a1-1140fd3f6e5a.chk", - "instance_data_checksum": "66dfe6f19a2903754707189841745589116905e6", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "01ec60f7-d38a-4c33-a498-659a388e10ee", - "features": { - "molecule_name": "na_cl_cc-pVTZ", - "geometry": "Na 0.00000 0.00000 0.00000\nCl 0.00000 0.00000 4.46127", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 28, - "num_orbitals": 68 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -621.6791687419825, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "da831b60-89ce-4c01-96f9-c9f8a4512aab", + "features": { + "molecule_name": "na_cl_cc-pVDZ", + "geometry": "Na 0.00000 0.00000 0.00000\nCl 0.00000 0.00000 4.46127", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 28, + "num_orbitals": 36 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -621.589074729701, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "cd31956d-bef5-4112-9959-510170644e72", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVDZ.cd31956d-bef5-4112-9959-510170644e72.gz", + "instance_data_checksum": "fc304e696954febb83ec0d97f944ed61c066584e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "54f78447-2f62-48c7-a584-037808c4e08c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVDZ.54f78447-2f62-48c7-a584-037808c4e08c.chk", + "instance_data_checksum": "7861d7a91a81c80919def29430ef89fcb7401406", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "444f3f27-904b-463f-b2f2-c92686c9637d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz", - "instance_data_checksum": "5a7c87f8cd14142f3b56d60d6c62eb698f38f1eb", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "a2f9649f-0f47-4a5d-a6a7-b0bebc848797", + "features": { + "molecule_name": "na_cl_cc-pVQZ", + "geometry": "Na 0.00000 0.00000 0.00000\nCl 0.00000 0.00000 4.46127", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 28, + "num_orbitals": 118 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -621.7073899161356, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "677d97ee-5a46-4d49-82d6-ca3fc98a59a7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVQZ.677d97ee-5a46-4d49-82d6-ca3fc98a59a7.gz", + "instance_data_checksum": "781d5a5be9c1d673bc8df3b16d88aa22383adba8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "fc236ca4-1327-4ca6-97a1-1140fd3f6e5a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVQZ.fc236ca4-1327-4ca6-97a1-1140fd3f6e5a.chk", + "instance_data_checksum": "66dfe6f19a2903754707189841745589116905e6", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk", - "instance_data_checksum": "729eca9f4833d8151cfdaef304242a6daca7576e", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "01ec60f7-d38a-4c33-a498-659a388e10ee", + "features": { + "molecule_name": "na_cl_cc-pVTZ", + "geometry": "Na 0.00000 0.00000 0.00000\nCl 0.00000 0.00000 4.46127", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 28, + "num_orbitals": 68 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -621.6791687419825, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "444f3f27-904b-463f-b2f2-c92686c9637d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.na_cl_cc-pVTZ.444f3f27-904b-463f-b2f2-c92686c9637d.gz", + "instance_data_checksum": "5a7c87f8cd14142f3b56d60d6c62eb698f38f1eb", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/na_cl_cc-pVTZ.0a9b8f1f-bdb0-4fd4-b9c5-724d4783d7af.chk", + "instance_data_checksum": "729eca9f4833d8151cfdaef304242a6daca7576e", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json b/problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json index b28d97d..22f9c2e 100644 --- a/problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json +++ b/problem_instances/problem_instance.p2_0.2e61ba35-b6b0-42b5-b3e8-d25bd83145ba.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "2e61ba35-b6b0-42b5-b3e8-d25bd83145ba", - "creation_timestamp": "2024-11-20T00:14:59.912901", - "calendar_due_date": null, - "short_name": "p2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "084acde0-d1c7-4721-aa45-acb4832e0998", - "features": { - "molecule_name": "p2_cc-pVDZ", - "geometry": "P 0.00000 0.00000 -1.78900\nP 0.00000 0.00000 1.78900", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 30, - "num_orbitals": 36 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -681.726295822357, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "2e61ba35-b6b0-42b5-b3e8-d25bd83145ba", + "creation_timestamp": "2024-11-20T00:14:59.912901", + "calendar_due_date": null, + "short_name": "p2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "7702bafa-2620-4d12-8ec6-e8c6246d385a", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz", - "instance_data_checksum": "08b0bd7ab6c4ccadfa60c6abb0590ff033b3b7d8", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "f08ade09-d3e1-469c-8d7f-3a6b8734e06e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk", - "instance_data_checksum": "23c8bb1ea0d6fcaf8b5ef8cd82a74249a53c26d6", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "e61df0de-0a97-4204-9fb9-3995c30d7999", - "features": { - "molecule_name": "p2_cc-pVQZ", - "geometry": "P 0.00000 0.00000 -1.78900\nP 0.00000 0.00000 1.78900", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 30, - "num_orbitals": 118 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -681.8350232850137, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "334dbd9d-2c13-4c76-8479-e82280065a02", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVQZ.334dbd9d-2c13-4c76-8479-e82280065a02.gz", - "instance_data_checksum": "572bae1c03e940472e4cabcfebddd4ee7a6a4893", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "92f4f69f-4e8d-4059-af53-86516e671585", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVQZ.92f4f69f-4e8d-4059-af53-86516e671585.chk", - "instance_data_checksum": "497f9d7514bba43c20047d77fdbf50959788274e", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "23a06c81-be81-4f88-98ab-9e7030c909ef", - "features": { - "molecule_name": "p2_cc-pVTZ", - "geometry": "P 0.00000 0.00000 -1.78900\nP 0.00000 0.00000 1.78900", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 30, - "num_orbitals": 68 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -681.8099472542586, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "084acde0-d1c7-4721-aa45-acb4832e0998", + "features": { + "molecule_name": "p2_cc-pVDZ", + "geometry": "P 0.00000 0.00000 -1.78900\nP 0.00000 0.00000 1.78900", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 30, + "num_orbitals": 36 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -681.726295822357, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "7702bafa-2620-4d12-8ec6-e8c6246d385a", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVDZ.7702bafa-2620-4d12-8ec6-e8c6246d385a.gz", + "instance_data_checksum": "08b0bd7ab6c4ccadfa60c6abb0590ff033b3b7d8", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "f08ade09-d3e1-469c-8d7f-3a6b8734e06e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVDZ.f08ade09-d3e1-469c-8d7f-3a6b8734e06e.chk", + "instance_data_checksum": "23c8bb1ea0d6fcaf8b5ef8cd82a74249a53c26d6", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "1ffb78a3-162a-43a4-a64c-d1d8fb0bce24", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz", - "instance_data_checksum": "b8e60827650daf169e894d8c2918a816fd1c49f0", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "e61df0de-0a97-4204-9fb9-3995c30d7999", + "features": { + "molecule_name": "p2_cc-pVQZ", + "geometry": "P 0.00000 0.00000 -1.78900\nP 0.00000 0.00000 1.78900", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 30, + "num_orbitals": 118 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -681.8350232850137, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "334dbd9d-2c13-4c76-8479-e82280065a02", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVQZ.334dbd9d-2c13-4c76-8479-e82280065a02.gz", + "instance_data_checksum": "572bae1c03e940472e4cabcfebddd4ee7a6a4893", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "92f4f69f-4e8d-4059-af53-86516e671585", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVQZ.92f4f69f-4e8d-4059-af53-86516e671585.chk", + "instance_data_checksum": "497f9d7514bba43c20047d77fdbf50959788274e", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "e7286181-b703-42a7-ad54-2d3a3e741d61", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk", - "instance_data_checksum": "4f81cab647cd8a8c226cabcec69ece7f4c0a6191", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "23a06c81-be81-4f88-98ab-9e7030c909ef", + "features": { + "molecule_name": "p2_cc-pVTZ", + "geometry": "P 0.00000 0.00000 -1.78900\nP 0.00000 0.00000 1.78900", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 30, + "num_orbitals": 68 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -681.8099472542586, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1ffb78a3-162a-43a4-a64c-d1d8fb0bce24", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p2_cc-pVTZ.1ffb78a3-162a-43a4-a64c-d1d8fb0bce24.gz", + "instance_data_checksum": "b8e60827650daf169e894d8c2918a816fd1c49f0", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e7286181-b703-42a7-ad54-2d3a3e741d61", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p2_cc-pVTZ.e7286181-b703-42a7-ad54-2d3a3e741d61.chk", + "instance_data_checksum": "4f81cab647cd8a8c226cabcec69ece7f4c0a6191", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json b/problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json index 0f4bd3f..7e0da86 100644 --- a/problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json +++ b/problem_instances/problem_instance.p_h3_0.0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57", - "creation_timestamp": "2024-11-20T00:15:13.860509", - "calendar_due_date": null, - "short_name": "p_h3_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "af399f2b-a4f8-4fec-aca2-7c126ed989a5", - "features": { - "molecule_name": "p_h3_cc-pVDZ", - "geometry": "P 0.00000 0.00000 0.24098\nH -1.12084 1.94136 -1.20491\nH -1.12084 -1.94136 -1.20491\nH 2.24169 0.00000 -1.20491", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 33 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -342.6380538513027, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "0c2e43eb-58f3-41ca-a21f-ae46fc2a0e57", + "creation_timestamp": "2024-11-20T00:15:13.860509", + "calendar_due_date": null, + "short_name": "p_h3_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz", - "instance_data_checksum": "f9040062b9f8d82f66ef653077fc6eaa6f706533", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "e7dafb07-2975-4414-9924-2f8037778aee", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk", - "instance_data_checksum": "bff918a3d31ee4375549de44fa9f56cbdf9d12e1", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "819ff18a-5aad-46df-83ef-bd209e44936b", - "features": { - "molecule_name": "p_h3_cc-pVTZ", - "geometry": "P 0.00000 0.00000 0.24098\nH -1.12084 1.94136 -1.20491\nH -1.12084 -1.94136 -1.20491\nH 2.24169 0.00000 -1.20491", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 76 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -342.69352665378364, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "2b73f8d0-08fe-4cca-9e8a-cda5d21f4761", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz", - "instance_data_checksum": "bd18d05d50c3b4eac1ac723c6538e26539e6cd50", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "af399f2b-a4f8-4fec-aca2-7c126ed989a5", + "features": { + "molecule_name": "p_h3_cc-pVDZ", + "geometry": "P 0.00000 0.00000 0.24098\nH -1.12084 1.94136 -1.20491\nH -1.12084 -1.94136 -1.20491\nH 2.24169 0.00000 -1.20491", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 33 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -342.6380538513027, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVDZ.7ffaab25-7912-4ca9-b0e5-9fe8fd00a0e1.gz", + "instance_data_checksum": "f9040062b9f8d82f66ef653077fc6eaa6f706533", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "e7dafb07-2975-4414-9924-2f8037778aee", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVDZ.e7dafb07-2975-4414-9924-2f8037778aee.chk", + "instance_data_checksum": "bff918a3d31ee4375549de44fa9f56cbdf9d12e1", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "b8c794eb-a077-4227-9777-80462e7beefd", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk", - "instance_data_checksum": "dea1be888a507e11e33d33196f9cc4725835dfb7", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "819ff18a-5aad-46df-83ef-bd209e44936b", + "features": { + "molecule_name": "p_h3_cc-pVTZ", + "geometry": "P 0.00000 0.00000 0.24098\nH -1.12084 1.94136 -1.20491\nH -1.12084 -1.94136 -1.20491\nH 2.24169 0.00000 -1.20491", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 76 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -342.69352665378364, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "2b73f8d0-08fe-4cca-9e8a-cda5d21f4761", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.p_h3_cc-pVTZ.2b73f8d0-08fe-4cca-9e8a-cda5d21f4761.gz", + "instance_data_checksum": "bd18d05d50c3b4eac1ac723c6538e26539e6cd50", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b8c794eb-a077-4227-9777-80462e7beefd", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/p_h3_cc-pVTZ.b8c794eb-a077-4227-9777-80462e7beefd.chk", + "instance_data_checksum": "dea1be888a507e11e33d33196f9cc4725835dfb7", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json b/problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json index afb7313..b0d762d 100644 --- a/problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json +++ b/problem_instances/problem_instance.s_o2_0.1d0b8322-24b3-407a-8246-07444bb020be.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "1d0b8322-24b3-407a-8246-07444bb020be", - "creation_timestamp": "2024-11-20T00:15:47.058168", - "calendar_due_date": null, - "short_name": "s_o2_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db", - "features": { - "molecule_name": "s_o2_cc-pVDZ", - "geometry": "S 0.00000 0.00000 0.00000\nO 0.00000 -2.33778 1.36344\nO 0.00000 2.33778 1.36344", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 32, - "num_orbitals": 46 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -547.7175416014352, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "1d0b8322-24b3-407a-8246-07444bb020be", + "creation_timestamp": "2024-11-20T00:15:47.058168", + "calendar_due_date": null, + "short_name": "s_o2_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "42f8e26e-4707-41e4-8b0a-c099a8a4145c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz", - "instance_data_checksum": "e667f874000bb36da27f84ddd08479c7386e197e", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "8fff4715-cce7-4f70-8fda-582dc3ce714f", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk", - "instance_data_checksum": "c16263e0ad863d721841ec9361bebf4ee9d8c8da", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "84243fc5-4284-4393-bb1d-b73bf600eb26", - "features": { - "molecule_name": "s_o2_cc-pVTZ", - "geometry": "S 0.00000 0.00000 0.00000\nO 0.00000 -2.33778 1.36344\nO 0.00000 2.33778 1.36344", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 32, - "num_orbitals": 94 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -547.9732135046387, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "189ad642-9d0f-4d5a-a1b3-1160f515ebf4", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz", - "instance_data_checksum": "3eb623fdaf0440eb35616730ed8753a00cac09d4", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "c7cd47fa-1bbd-4859-a0c8-3fd5c287c6db", + "features": { + "molecule_name": "s_o2_cc-pVDZ", + "geometry": "S 0.00000 0.00000 0.00000\nO 0.00000 -2.33778 1.36344\nO 0.00000 2.33778 1.36344", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 32, + "num_orbitals": 46 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -547.7175416014352, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "42f8e26e-4707-41e4-8b0a-c099a8a4145c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVDZ.42f8e26e-4707-41e4-8b0a-c099a8a4145c.gz", + "instance_data_checksum": "e667f874000bb36da27f84ddd08479c7386e197e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "8fff4715-cce7-4f70-8fda-582dc3ce714f", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVDZ.8fff4715-cce7-4f70-8fda-582dc3ce714f.chk", + "instance_data_checksum": "c16263e0ad863d721841ec9361bebf4ee9d8c8da", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "f97e0487-8e45-4652-9e7f-911e68fa341b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk", - "instance_data_checksum": "f060354b3f85f51be2eaaceac035ac572084a7c6", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "84243fc5-4284-4393-bb1d-b73bf600eb26", + "features": { + "molecule_name": "s_o2_cc-pVTZ", + "geometry": "S 0.00000 0.00000 0.00000\nO 0.00000 -2.33778 1.36344\nO 0.00000 2.33778 1.36344", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 32, + "num_orbitals": 94 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -547.9732135046387, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "189ad642-9d0f-4d5a-a1b3-1160f515ebf4", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.s_o2_cc-pVTZ.189ad642-9d0f-4d5a-a1b3-1160f515ebf4.gz", + "instance_data_checksum": "3eb623fdaf0440eb35616730ed8753a00cac09d4", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "f97e0487-8e45-4652-9e7f-911e68fa341b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/s_o2_cc-pVTZ.f97e0487-8e45-4652-9e7f-911e68fa341b.chk", + "instance_data_checksum": "f060354b3f85f51be2eaaceac035ac572084a7c6", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json b/problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json index 9940701..04603f4 100644 --- a/problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json +++ b/problem_instances/problem_instance.si2_h6_0.0c1dfb55-f021-409a-80b1-79c8c2908095.json @@ -1,64 +1,74 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "0c1dfb55-f021-409a-80b1-79c8c2908095", - "creation_timestamp": "2024-11-20T00:15:18.333776", - "calendar_due_date": null, - "short_name": "si2_h6_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "109f95c5-8561-458c-8f41-72be596b87e6", - "features": { - "molecule_name": "si2_h6_cc-pVDZ", - "geometry": "Si 0.00000 0.00000 -2.21156\nSi 0.00000 0.00000 2.21156\nH -2.27171 -1.31157 3.18511\nH 2.27171 -1.31157 3.18511\nH 0.00000 -2.62315 -3.18511\nH 2.27171 1.31157 -3.18511\nH -2.27171 1.31157 -3.18511\nH 0.00000 2.62315 3.18511", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 34, - "num_orbitals": 66 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -581.6123803081928, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "0c1dfb55-f021-409a-80b1-79c8c2908095", + "creation_timestamp": "2024-11-20T00:15:18.333776", + "calendar_due_date": null, + "short_name": "si2_h6_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "bdb74fe0-4d88-4e9f-8354-7ff891c21b5b", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz", - "instance_data_checksum": "52249513394069dd83888894444ac6d4d7c72bbb", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "6494dcb3-de3a-4bd2-bd92-a121241b95aa", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk", - "instance_data_checksum": "64559829d63be99edf5a46f7e15c7351d3c9a52c", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" + }, + { + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" + } + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "109f95c5-8561-458c-8f41-72be596b87e6", + "features": { + "molecule_name": "si2_h6_cc-pVDZ", + "geometry": "Si 0.00000 0.00000 -2.21156\nSi 0.00000 0.00000 2.21156\nH -2.27171 -1.31157 3.18511\nH 2.27171 -1.31157 3.18511\nH 0.00000 -2.62315 -3.18511\nH 2.27171 1.31157 -3.18511\nH -2.27171 1.31157 -3.18511\nH 0.00000 2.62315 3.18511", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 34, + "num_orbitals": 66 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -581.6123803081928, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "bdb74fe0-4d88-4e9f-8354-7ff891c21b5b", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si2_h6_cc-pVDZ.bdb74fe0-4d88-4e9f-8354-7ff891c21b5b.gz", + "instance_data_checksum": "52249513394069dd83888894444ac6d4d7c72bbb", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "6494dcb3-de3a-4bd2-bd92-a121241b95aa", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si2_h6_cc-pVDZ.6494dcb3-de3a-4bd2-bd92-a121241b95aa.chk", + "instance_data_checksum": "64559829d63be99edf5a46f7e15c7351d3c9a52c", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json b/problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json index eb99cec..3441dcc 100644 --- a/problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json +++ b/problem_instances/problem_instance.si_h2_singlet_0.a0a07bfe-aac2-4d61-9425-009953899b3b.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "a0a07bfe-aac2-4d61-9425-009953899b3b", - "creation_timestamp": "2024-11-20T00:15:20.850965", - "calendar_due_date": null, - "short_name": "si_h2_singlet_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "240f7830-f4e1-4301-b0af-ab8936851796", - "features": { - "molecule_name": "si_h2_singlet_cc-pVDZ", - "geometry": "Si 0.00000 0.00000 0.24749\nH -2.06877 0.00000 -1.73242\nH 2.06877 0.00000 -1.73242", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 28 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -290.13802160762725, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "a0a07bfe-aac2-4d61-9425-009953899b3b", + "creation_timestamp": "2024-11-20T00:15:20.850965", + "calendar_due_date": null, + "short_name": "si_h2_singlet_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "7fdb7bf4-2eed-4b4f-bf6f-767c7518367d", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz", - "instance_data_checksum": "6f280680ab31c5f77beb17d5dec11399fa00a34e", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "d08c3329-01e1-46ce-b57b-25dfe315271e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk", - "instance_data_checksum": "dcc4caf6dfb2eb312b9ec3c7db195be3a367c618", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "50de76ad-110a-4c09-836a-64cc60c87f9a", - "features": { - "molecule_name": "si_h2_singlet_cc-pVQZ", - "geometry": "Si 0.00000 0.00000 0.24749\nH -2.06877 0.00000 -1.73242\nH 2.06877 0.00000 -1.73242", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 119 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -290.1809752643235, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "5b274001-6cd6-436f-995f-d460d33688da", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVQZ.5b274001-6cd6-436f-995f-d460d33688da.gz", - "instance_data_checksum": "8982fbd948036224f10046a0b769a8bc6c094b6f", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "b3da1264-d9ac-4834-bb78-01627f2b23d8", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVQZ.b3da1264-d9ac-4834-bb78-01627f2b23d8.chk", - "instance_data_checksum": "42b05c784efacc524bc9d94d5e743ef2778ecc20", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "5e1dcd34-1373-4f34-b9df-d738a8cf4db6", - "features": { - "molecule_name": "si_h2_singlet_cc-pVTZ", - "geometry": "Si 0.00000 0.00000 0.24749\nH -2.06877 0.00000 -1.73242\nH 2.06877 0.00000 -1.73242", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 16, - "num_orbitals": 62 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -290.17164194607653, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "240f7830-f4e1-4301-b0af-ab8936851796", + "features": { + "molecule_name": "si_h2_singlet_cc-pVDZ", + "geometry": "Si 0.00000 0.00000 0.24749\nH -2.06877 0.00000 -1.73242\nH 2.06877 0.00000 -1.73242", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 28 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -290.13802160762725, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "7fdb7bf4-2eed-4b4f-bf6f-767c7518367d", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVDZ.7fdb7bf4-2eed-4b4f-bf6f-767c7518367d.gz", + "instance_data_checksum": "6f280680ab31c5f77beb17d5dec11399fa00a34e", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "d08c3329-01e1-46ce-b57b-25dfe315271e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVDZ.d08c3329-01e1-46ce-b57b-25dfe315271e.chk", + "instance_data_checksum": "dcc4caf6dfb2eb312b9ec3c7db195be3a367c618", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "0534fd24-c760-462e-b288-c3ea9fe721c8", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz", - "instance_data_checksum": "fe4916fea67a567bafb05d8e5cfb15e6ef4f6dac", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "50de76ad-110a-4c09-836a-64cc60c87f9a", + "features": { + "molecule_name": "si_h2_singlet_cc-pVQZ", + "geometry": "Si 0.00000 0.00000 0.24749\nH -2.06877 0.00000 -1.73242\nH 2.06877 0.00000 -1.73242", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 119 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -290.1809752643235, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "5b274001-6cd6-436f-995f-d460d33688da", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVQZ.5b274001-6cd6-436f-995f-d460d33688da.gz", + "instance_data_checksum": "8982fbd948036224f10046a0b769a8bc6c094b6f", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b3da1264-d9ac-4834-bb78-01627f2b23d8", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVQZ.b3da1264-d9ac-4834-bb78-01627f2b23d8.chk", + "instance_data_checksum": "42b05c784efacc524bc9d94d5e743ef2778ecc20", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "fd38acc2-879f-4343-9948-f08f6e83f44c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk", - "instance_data_checksum": "27ab6003526b173436f18af56b42bc695dda67b0", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "5e1dcd34-1373-4f34-b9df-d738a8cf4db6", + "features": { + "molecule_name": "si_h2_singlet_cc-pVTZ", + "geometry": "Si 0.00000 0.00000 0.24749\nH -2.06877 0.00000 -1.73242\nH 2.06877 0.00000 -1.73242", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 16, + "num_orbitals": 62 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -290.17164194607653, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "0534fd24-c760-462e-b288-c3ea9fe721c8", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h2_singlet_cc-pVTZ.0534fd24-c760-462e-b288-c3ea9fe721c8.gz", + "instance_data_checksum": "fe4916fea67a567bafb05d8e5cfb15e6ef4f6dac", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "fd38acc2-879f-4343-9948-f08f6e83f44c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h2_singlet_cc-pVTZ.fd38acc2-879f-4343-9948-f08f6e83f44c.chk", + "instance_data_checksum": "27ab6003526b173436f18af56b42bc695dda67b0", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json b/problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json index 56d7d41..ff49bd9 100644 --- a/problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json +++ b/problem_instances/problem_instance.si_h4_0.13c7144d-047e-4431-8d02-0b1d14c0526b.json @@ -1,101 +1,111 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "13c7144d-047e-4431-8d02-0b1d14c0526b", - "creation_timestamp": "2024-11-20T00:15:30.953814", - "calendar_due_date": null, - "short_name": "si_h4_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "2eaee11d-c1a0-4d2b-b29b-a38e658572f2", - "features": { - "molecule_name": "si_h4_cc-pVDZ", - "geometry": "Si 0.00000 0.00000 0.00000\nH 1.61113 -1.61113 -1.61113\nH -1.61113 1.61113 -1.61113\nH -1.61113 -1.61113 1.61113\nH 1.61113 1.61113 1.61113", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 38 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -291.39318323307475, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "13c7144d-047e-4431-8d02-0b1d14c0526b", + "creation_timestamp": "2024-11-20T00:15:30.953814", + "calendar_due_date": null, + "short_name": "si_h4_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ + { + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" + }, { - "instance_data_object_uuid": "c37edb04-5163-4d5c-a54e-df5887f0d82e", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz", - "instance_data_checksum": "c6c57c03e25e3e5bbb86ccd1eeeae0577d024617", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "de9aba1e-5c4d-4372-8895-d1495c7af8fa", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk", - "instance_data_checksum": "27c2db22a4f06b6adf0fe510dfda477f905db56b", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "6ca72d49-425b-43f3-96e7-4067bacd0596", - "features": { - "molecule_name": "si_h4_cc-pVTZ", - "geometry": "Si 0.00000 0.00000 0.00000\nH 1.61113 -1.61113 -1.61113\nH -1.61113 1.61113 -1.61113\nH -1.61113 -1.61113 1.61113\nH 1.61113 1.61113 1.61113", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 18, - "num_orbitals": 90 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -291.4381516390395, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ { - "instance_data_object_uuid": "e709c0b6-d851-47d2-b72a-f4da8479a772", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz", - "instance_data_checksum": "c6f3326a4efb1dc50d285b8c148c1b157bbcc461", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "2eaee11d-c1a0-4d2b-b29b-a38e658572f2", + "features": { + "molecule_name": "si_h4_cc-pVDZ", + "geometry": "Si 0.00000 0.00000 0.00000\nH 1.61113 -1.61113 -1.61113\nH -1.61113 1.61113 -1.61113\nH -1.61113 -1.61113 1.61113\nH 1.61113 1.61113 1.61113", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 38 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -291.39318323307475, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "c37edb04-5163-4d5c-a54e-df5887f0d82e", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVDZ.c37edb04-5163-4d5c-a54e-df5887f0d82e.gz", + "instance_data_checksum": "c6c57c03e25e3e5bbb86ccd1eeeae0577d024617", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "de9aba1e-5c4d-4372-8895-d1495c7af8fa", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVDZ.de9aba1e-5c4d-4372-8895-d1495c7af8fa.chk", + "instance_data_checksum": "27c2db22a4f06b6adf0fe510dfda477f905db56b", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "10435f0a-a736-4c87-957b-f7a1183b2eca", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk", - "instance_data_checksum": "4a9e161b417d7fe7e629896b23145f626217b981", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "6ca72d49-425b-43f3-96e7-4067bacd0596", + "features": { + "molecule_name": "si_h4_cc-pVTZ", + "geometry": "Si 0.00000 0.00000 0.00000\nH 1.61113 -1.61113 -1.61113\nH -1.61113 1.61113 -1.61113\nH -1.61113 -1.61113 1.61113\nH 1.61113 1.61113 1.61113", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 18, + "num_orbitals": 90 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -291.4381516390395, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "e709c0b6-d851-47d2-b72a-f4da8479a772", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_h4_cc-pVTZ.e709c0b6-d851-47d2-b72a-f4da8479a772.gz", + "instance_data_checksum": "c6f3326a4efb1dc50d285b8c148c1b157bbcc461", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "10435f0a-a736-4c87-957b-f7a1183b2eca", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_h4_cc-pVTZ.10435f0a-a736-4c87-957b-f7a1183b2eca.chk", + "instance_data_checksum": "4a9e161b417d7fe7e629896b23145f626217b981", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file diff --git a/problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json b/problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json index 04a8b45..9ef5cc0 100644 --- a/problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json +++ b/problem_instances/problem_instance.si_o_0.68f1a091-8652-4095-ba31-56f0e02e27d3.json @@ -1,138 +1,148 @@ { - "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", - "references": [ - "https://doi.org/10.1063/5.0018577" - ], - "problem_instance_uuid": "68f1a091-8652-4095-ba31-56f0e02e27d3", - "creation_timestamp": "2024-11-20T00:15:36.979619", - "calendar_due_date": null, - "short_name": "si_o_0", - "license": { - "name": "Apache 2.0", - "url": "http://www.apache.org/licenses/LICENSE-2.0" - }, - "contact_info": [ - { - "name": "Joshua T. Cantin", - "email": "joshua.cantin@utoronto.ca", - "institution": "University of Toronto at Scarborough" - } - ], - "status": "in_development", - "superseded_by": null, - "problem_type": "GSEE", - "application_domain": "QC", - "tasks": [ - { - "task_uuid": "88a6b9fd-e159-4059-9ee5-ba718fd624dc", - "features": { - "molecule_name": "si_o_cc-pVDZ", - "geometry": "Si 0.00000 0.00000 1.03763\nO 0.00000 0.00000 -1.81586", - "basis_set": "cc-pVDZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 32 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -364.0821787432279, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json", + "references": [ + "https://doi.org/10.1063/5.0018577" + ], + "problem_instance_uuid": "68f1a091-8652-4095-ba31-56f0e02e27d3", + "creation_timestamp": "2024-11-20T00:15:36.979619", + "calendar_due_date": null, + "short_name": "si_o_0", + "license": { + "name": "Apache 2.0", + "url": "http://www.apache.org/licenses/LICENSE-2.0" + }, + "contact_info": [ { - "instance_data_object_uuid": "ab244b36-ab52-4cce-b50a-2b04d8c548e7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz", - "instance_data_checksum": "aa5eac5b922d71debdfef2538368d147e0ea8689", - "instance_data_checksum_type": "sha1sum" + "name": "Matthew Otten", + "email": "mjotten@wisc.edu", + "institution": "University of Wisconsin -- Madison" }, { - "instance_data_object_uuid": "c2098b79-b369-4b4b-be59-d4e3953debbd", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk", - "instance_data_checksum": "350b8bb80f74b98222aade89f71354ea56411314", - "instance_data_checksum_type": "sha1sum" - } - ] - }, - { - "task_uuid": "cca08104-f5f6-407f-9c62-faadc8f29bec", - "features": { - "molecule_name": "si_o_cc-pVQZ", - "geometry": "Si 0.00000 0.00000 1.03763\nO 0.00000 0.00000 -1.81586", - "basis_set": "cc-pVQZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 114 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -364.23054008377295, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ - { - "instance_data_object_uuid": "80214e7b-2e1f-440f-b9eb-ee9a16ed8398", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVQZ.80214e7b-2e1f-440f-b9eb-ee9a16ed8398.gz", - "instance_data_checksum": "72aa4cbf96f54ae46e09b547bb6d3a6b11748f8b", - "instance_data_checksum_type": "sha1sum" + "name": "Thomas Watts", + "email": "-", + "institution": "HRL Laboratories" }, { - "instance_data_object_uuid": "5d33c531-597b-4641-9c65-2369f52972b5", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVQZ.5d33c531-597b-4641-9c65-2369f52972b5.chk", - "instance_data_checksum": "b6019eef9aa73a337f0de1de39efbfd0cb962f4d", - "instance_data_checksum_type": "sha1sum" + "name": "Joshua T. Cantin", + "email": "joshua.cantin@utoronto.ca", + "institution": "University of Toronto at Scarborough" } - ] - }, - { - "task_uuid": "8aa559b0-3aae-4850-a2d7-14e037ce26c0", - "features": { - "molecule_name": "si_o_cc-pVTZ", - "geometry": "Si 0.00000 0.00000 1.03763\nO 0.00000 0.00000 -1.81586", - "basis_set": "cc-pVTZ", - "charge": 0, - "multiplicity": 1, - "num_electrons": 22, - "num_orbitals": 64 - }, - "requirements": { - "probability_of_success": 0.99, - "time_limit_seconds": 86400, - "accuracy": 1.0, - "energy_units": "millihartree", - "energy_target": 0.99, - "reference_energy": -364.19634823924537, - "reference_energy_units": "hartree", - "reference_energy_source": "https://doi.org/10.1063/5.0018577", - "reference_energy_method": "SHCI" - }, - "supporting_files": [ + ], + "status": "in_development", + "superseded_by": null, + "problem_type": "GSEE", + "application_domain": "QC", + "tasks": [ + { + "task_uuid": "88a6b9fd-e159-4059-9ee5-ba718fd624dc", + "features": { + "molecule_name": "si_o_cc-pVDZ", + "geometry": "Si 0.00000 0.00000 1.03763\nO 0.00000 0.00000 -1.81586", + "basis_set": "cc-pVDZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 32 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -364.0821787432279, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "ab244b36-ab52-4cce-b50a-2b04d8c548e7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVDZ.ab244b36-ab52-4cce-b50a-2b04d8c548e7.gz", + "instance_data_checksum": "aa5eac5b922d71debdfef2538368d147e0ea8689", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "c2098b79-b369-4b4b-be59-d4e3953debbd", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVDZ.c2098b79-b369-4b4b-be59-d4e3953debbd.chk", + "instance_data_checksum": "350b8bb80f74b98222aade89f71354ea56411314", + "instance_data_checksum_type": "sha1sum" + } + ] + }, { - "instance_data_object_uuid": "1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz", - "instance_data_checksum": "d4ae63ad86d724aa707442de2eb15c05e428cb7b", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "cca08104-f5f6-407f-9c62-faadc8f29bec", + "features": { + "molecule_name": "si_o_cc-pVQZ", + "geometry": "Si 0.00000 0.00000 1.03763\nO 0.00000 0.00000 -1.81586", + "basis_set": "cc-pVQZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 114 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -364.23054008377295, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "80214e7b-2e1f-440f-b9eb-ee9a16ed8398", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVQZ.80214e7b-2e1f-440f-b9eb-ee9a16ed8398.gz", + "instance_data_checksum": "72aa4cbf96f54ae46e09b547bb6d3a6b11748f8b", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "5d33c531-597b-4641-9c65-2369f52972b5", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVQZ.5d33c531-597b-4641-9c65-2369f52972b5.chk", + "instance_data_checksum": "b6019eef9aa73a337f0de1de39efbfd0cb962f4d", + "instance_data_checksum_type": "sha1sum" + } + ] }, { - "instance_data_object_uuid": "b37630a8-c0e0-4a2f-950f-b132623cf31c", - "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk", - "instance_data_checksum": "340769f806f16dcb73fe80d3ab85896244698a76", - "instance_data_checksum_type": "sha1sum" + "task_uuid": "8aa559b0-3aae-4850-a2d7-14e037ce26c0", + "features": { + "molecule_name": "si_o_cc-pVTZ", + "geometry": "Si 0.00000 0.00000 1.03763\nO 0.00000 0.00000 -1.81586", + "basis_set": "cc-pVTZ", + "charge": 0, + "multiplicity": 1, + "num_electrons": 22, + "num_orbitals": 64 + }, + "requirements": { + "probability_of_success": 0.99, + "time_limit_seconds": 86400, + "accuracy": 1.0, + "energy_units": "millihartree", + "energy_target": 0.99, + "reference_energy": -364.19634823924537, + "reference_energy_units": "hartree", + "reference_energy_source": "https://doi.org/10.1063/5.0018577", + "reference_energy_method": "SHCI" + }, + "supporting_files": [ + { + "instance_data_object_uuid": "1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.si_o_cc-pVTZ.1b1a93a4-a3cd-424f-87a2-c5a7ae5dbaf7.gz", + "instance_data_checksum": "d4ae63ad86d724aa707442de2eb15c05e428cb7b", + "instance_data_checksum_type": "sha1sum" + }, + { + "instance_data_object_uuid": "b37630a8-c0e0-4a2f-950f-b132623cf31c", + "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/small_molecules/si_o_cc-pVTZ.b37630a8-c0e0-4a2f-950f-b132623cf31c.chk", + "instance_data_checksum": "340769f806f16dcb73fe80d3ab85896244698a76", + "instance_data_checksum_type": "sha1sum" + } + ] } - ] - } - ] + ] } \ No newline at end of file