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Add AEC/BAC for dlpno-ccsd(t)/def2svp//wb97xd/def2svp #606

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Add AEC/BAC for dlpno-ccsd(t)/def2svp//wb97xd/def2svp #606

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9d04918
Add AEC for dlpno-ccsd(t)/def2svp
oscarwumit Feb 5, 2023
feea6b2
Update reference sets
oscarwumit Feb 5, 2023
fc6c3d6
Add BAC for dlpno-ccsd(t)/def2svp
oscarwumit Feb 5, 2023
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95 changes: 95 additions & 0 deletions input/quantum_corrections/data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -108,6 +108,19 @@
'Br': -2575.1192984500663
},

# corrections using orca
# auxilary basis set = def2svp/c
"LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca')": {
'H': -0.49300601006750305,
'C': -37.715006162930635,
'N': -54.40478678419229,
'O': -74.82613725500103,
'F': -99.42586178147155,
'S': -397.4540360163635,
'Cl': -459.43421912103605,
'Br': -2572.293940694616
},

# cbs-qb3 and cbs-qb3-paraskevas have the same corrections
"LevelOfTheory(method='cbsqb3',software='gaussian')": {
'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'],
Expand Down Expand Up @@ -372,6 +385,54 @@
# Petersson-type bond additivity correction parameters
pbac = {

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))": {
'Br-Br': -31.950265283285052,
'Br-C': -17.641365953540504,
'Br-Cl': -19.19407184206341,
'Br-F': -20.000318750286816,
'Br-H': -11.14104086993032,
'Br-O': -32.322344997842535,
'C#C': -10.491680858692623,
'C#N': -5.129406869535143,
'C#O': -3.4956061413507733,
'C-C': -1.6691172559178657,
'C-Cl': -3.5266350600975844,
'C-F': -1.2097831262292775,
'C-H': -0.10826391837898948,
'C-N': -0.9747172020178909,
'C-O': -2.7733879573044957,
'C-S': -4.489177127122907,
'C=C': -7.2057098421068035,
'C=N': -4.914664905749654,
'C=O': -4.735926376153512,
'C=S': -6.861771730895584,
'Cl-Cl': -6.310923874852714,
'Cl-F': -5.72651773764148,
'Cl-H': 0.63218956591734,
'Cl-N': -2.3569732795764593,
'Cl-O': -5.419738521893018,
'Cl-S': -10.798897226592722,
'F-F': -0.8976179808214906,
'F-H': -3.5067768238409016,
'F-O': -5.744238808328223,
'F-S': -9.720104563044606,
'H-H': 1.9689922300791338,
'H-N': -0.7376589706139866,
'H-O': -0.6393695478045989,
'H-S': 1.3819388689567569,
'N#N': 4.617143806070748,
'N-N': 0.3986133874075607,
'N-O': -4.278281625595054,
'N=N': -0.48832776291697944,
'N=O': -2.628683765826178,
'O-O': -7.125347341666293,
'O-S': -12.665631289351689,
'O=O': -6.421435148942384,
'O=S': -20.843880866253436,
'S-S': -9.348814813217317,
'S=S': -12.168550961107426
},

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": {
'C#C': -0.37319831366523176,
'C#N': -0.04394537008104246,
Expand Down Expand Up @@ -628,6 +689,40 @@
# Melius-type bond additivity correction parameters
mbac = {

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))": {
'atom_corr': {
'Br': 4.999999999999999,
'C': 1.2290716103918264,
'Cl': -2.6908523965937605,
'F': -1.9050602109604071,
'H': -1.7869908825175962,
'N': -4.999999999999999,
'O': -1.5369497676504558,
'S': -4.99999999999986
},
'bond_corr_length': {
'Br': 9999.999999999998,
'C': 0.33798453881735596,
'Cl': 1974.5626154123531,
'F': 135.08877573199487,
'H': 2.4645900536923448e-18,
'N': 1.4484082784107408e-15,
'O': 318.4021324356693,
'S': 3676.377714710148
},
'bond_corr_neighbor': {
'Br': 0.9999999999999999,
'C': -0.1108615334626383,
'Cl': 0.9702147254347001,
'F': -0.19798681972619495,
'H': -0.6118786065704357,
'N': -0.0941500776794987,
'O': -0.1768008458031628,
'S': 0.8155409047423845
},
'mol_corr': -4.938745371548216
},

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": {
'atom_corr': {
'C': -0.6004599146970828,
Expand Down
34 changes: 34 additions & 0 deletions input/reference_sets/main/(E)-Diazene.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,40 @@ adjacency_list: |
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
calculated_data:
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 48.53063204620156
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.177336
- -0.662963
- -0.0
- - 0.586289
- 0.190288
- -0.0
- - -0.586289
- -0.190288
- 0.0
- - -1.177336
- 0.662963
- 0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))
: class: CalculatedDataEntry
thermo_data:
Expand Down
59 changes: 59 additions & 0 deletions input/reference_sets/main/(Methylamino)methyl.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,65 @@ adjacency_list: |
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}
calculated_data:
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 40.63843458004538
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.185202
- -0.18304
- -0.035715
- - -0.094645
- 0.464038
- 0.107636
- - -1.257087
- -0.25806
- -0.098079
- - 1.405683
- -0.503164
- -1.072985
- - 1.217444
- -1.080274
- 0.602404
- - 1.987784
- 0.490017
- 0.298351
- - -0.120651
- 1.415998
- -0.239025
- - -2.194391
- 0.299409
- -0.037737
- - -1.249012
- -1.296457
- 0.245911
isotopes:
- 12
- 14
- 12
- 1
- 1
- 1
- 1
- 1
- 1
symbols:
- C
- N
- C
- H
- H
- H
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))
: class: CalculatedDataEntry
thermo_data:
Expand Down
109 changes: 109 additions & 0 deletions input/reference_sets/main/(Methylthio)cyclopentane.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,115 @@ adjacency_list: |
18 H u0 p0 c0 {7,S}
19 H u0 p0 c0 {7,S}
calculated_data:
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 3.8872315120447247
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 2.598456
- -0.518331
- 0.003295
- - 1.274229
- 0.636124
- 0.425081
- - 0.003155
- 0.154281
- -0.801239
- - -1.210297
- 1.079406
- -0.635305
- - -2.042931
- 0.460633
- 0.508702
- - -1.567912
- -1.008909
- 0.632795
- - -0.604933
- -1.228201
- -0.543168
- - 2.891613
- -0.418407
- -1.05264
- - 2.321516
- -1.562481
- 0.209233
- - 3.461576
- -0.259103
- 0.631537
- - 0.457531
- 0.238779
- -1.800893
- - -1.781158
- 1.061303
- -1.577451
- - -0.925927
- 2.126394
- -0.45353
- - -3.119357
- 0.530247
- 0.294064
- - -1.875007
- 1.002107
- 1.45087
- - -2.400319
- -1.727278
- 0.621145
- - -1.029992
- -1.152765
- 1.580908
- - -1.162344
- -1.528189
- -1.447522
- - 0.141201
- -2.014157
- -0.35469
isotopes:
- 12
- 32
- 12
- 12
- 12
- 12
- 12
- 1
- 1
- 1
- 1
- 1
- 1
- 1
- 1
- 1
- 1
- 1
- 1
symbols:
- C
- S
- C
- C
- C
- C
- C
- H
- H
- H
- H
- H
- H
- H
- H
- H
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))
: class: CalculatedDataEntry
thermo_data:
Expand Down
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