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Merge pull request #63 from isi-usc-edu/jtcantin-Update_contact_info_…
…small_molecules Add Matt and Thomas to small molecule and transition metal problem instances
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126 changes: 68 additions & 58 deletions
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problem_instances/problem_instance.CrO_0.2140edd4-8eb3-4270-b753-278334998e3d.json
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{ | ||
"$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": "[email protected]", | ||
"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 | ||
}, | ||
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{ | ||
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"email": "[email protected]", | ||
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192 changes: 101 additions & 91 deletions
192
problem_instances/problem_instance.Cr_0.b8fe08a4-82fe-4636-9812-b1e0666f95b5.json
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@@ -1,101 +1,111 @@ | ||
{ | ||
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"email": "[email protected]", | ||
"institution": "University of Toronto at Scarborough" | ||
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