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Merge branch 'master' of https://github.com/pfloos/srDFT_G2

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This commit is contained in:
Pierre-Francois Loos 2019-04-05 20:48:47 +02:00
commit b45c5ec16a
197 changed files with 2037374 additions and 277 deletions
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68
Big_data/Mixed_core/extrap/data_CC_v5z Normal file
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@ -0,0 +1,68 @@
Be -14.646291827
BeH -15.228879596
C -37.788139553
C2H2 -77.215687228
C2H4 -78.468441934
C2H6 -79.705755121
CH -38.421203545
CH2_1A1 -39.074863007
CH2_3B1 -39.089996283
CH3 -39.775742563
CH3Cl -499.61476162
CH4 -40.454500878
CN -92.599097277
CO -113.19818728
CO2 -188.40308802
CS -435.72924644
Cl -459.69987351
Cl2 -919.49226732
ClF -559.45802101
ClO -534.79983994
F -99.66056543
F2 -199.38067475
H -0.499994535159
H2CO -114.38012741
H2O -76.369004983
H2O2 -151.42495641
H2S -398.96215392
H3COH -115.60107851
H3CSH -438.21142959
HCN -93.309295885
HCO -113.72870511
HCl -460.37011095
HF -100.38516639
HOCl -535.46148098
Li -7.4599075343
Li2 -14.960032036
LiF -107.34273165
LiH -8.053550558
Mg -199.64859005
N -54.527791813
N2 -109.41419115
N2H4 -111.74783323
NH -55.158830899
NH2 -55.816200805
NH3 -56.499355856
NO -129.76693035
Na -161.95899378
Na2 -323.95361179
NaCl -621.81958143
O -74.999993617
O2 -150.18868819
OH -75.669540217
P -340.82999252
P2 -681.84107137
PH2 -342.07402057
PH3 -342.71316297
S -397.67123347
S2 -795.50405018
SO -472.86821801
SO2 -548.07700413
Si -288.93887653
Si2 -577.99696723
Si2H6 -581.72839189
SiH2_1A1 -290.18294101
SiH2_3B1 -290.15048271
SiH3 -290.80125346
SiH4 -291.45487809
SiO -364.24145312

68
Big_data/Mixed_core/extrap/data_CC_vqz Normal file
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@ -0,0 +1,68 @@
Be -14.640082993
BeH -15.22117405
C -37.786447705
C2H2 -77.209206009
C2H4 -78.461619409
C2H6 -79.698640985
CH -38.418706669
CH2_1A1 -39.071754359
CH2_3B1 -39.087257474
CH3 -39.772407249
CH3Cl -499.60292293
CH4 -40.450848876
CN -92.591638542
CO -113.18790475
CO2 -188.38456325
CS -435.71976695
Cl -459.69324757
Cl2 -919.47564418
ClF -559.43785629
ClO -534.78272671
F -99.650199433
F2 -199.35854395
H -0.499945568583
H2CO -114.36884198
H2O -76.359763143
H2O2 -151.40815198
H2S -398.95549506
H3COH -115.58880806
H3CSH -438.2009784
HCN -93.301254992
HCO -113.71787862
HCl -460.36210782
HF -100.37316856
HOCl -535.44450122
Li -7.4498272713
Li2 -14.940903058
LiF -107.31982189
LiH -8.0425827663
Mg -199.67976443
N -54.524683358
N2 -109.40438477
N2H4 -111.73585974
NH -55.154450368
NH2 -55.810717987
NH3 -56.492989182
NO -129.7545184
Na -161.87085496
Na2 -323.7807298
NaCl -621.72064831
O -74.993456741
O2 -150.17356212
OH -75.661553971
P -340.82784835
P2 -681.83204008
PH2 -342.06968958
PH3 -342.70793893
S -397.66701064
S2 -795.49120287
SO -472.85245443
SO2 -548.04663959
Si -288.9375489
Si2 -577.99220369
Si2H6 -581.72021928
SiH2_1A1 -290.17997596
SiH2_3B1 -290.14781856
SiH3 -290.79780777
SiH4 -291.45070837
SiO -364.22905944

68
Big_data/Mixed_core/extrap/data_HF_v5z Normal file
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@ -0,0 +1,68 @@
Be -14.5730109355
BeH -15.1532047629
C -37.6886421809
C2H2 -76.8558862937
C2H4 -78.0704079968
C2H6 -79.2661092771
CH -38.2795094129
CH2_1A1 -38.8952035757
CH2_3B1 -38.9351031538
CH3 -39.5763164632
CH3Cl -499.156128492
CH4 -40.2167569582
CN -92.2253960336
CO -112.790248110
CO2 -187.724239930
CS -435.361318489
Cl -459.483778919
Cl2 -919.009327113
ClF -558.918332893
ClO -534.310722594
F -99.4111704814
F2 -198.775640052
H -0.499994535159
H2CO -113.923009495
H2O -76.0666368448
H2O2 -150.851719571
H2S -398.719437717
H3COH -115.100978596
H3CSH -437.765945269
HCN -92.9158703098
HCO -113.297657912
HCl -460.112261421
HF -100.070304539
HOCl -534.932859600
Li -7.43272230705
Li2 -14.8717973884
LiF -106.993025028
LiH -7.98732747344
Mg -199.614604991
N -54.4008511898
N2 -108.992535220
N2H4 -111.235408779
NH -54.9779928932
NH2 -55.5864556139
NH3 -56.2241278190
NO -129.300708165
Na -161.858638846
Na2 -323.715960048
NaCl -621.459585494
O -74.8122304070
O2 -149.667174197
OH -75.4223972774
P -340.718675375
P2 -681.499261382
PH2 -341.886857619
PH3 -342.493938363
S -397.507107256
S2 -795.091886582
SO -472.401622783
SO2 -547.321555654
Si -288.854436365
Si2 -577.779942455
Si2H6 -581.383995407
SiH2_1A1 -290.034915857
SiH2_3B1 -290.026581790
SiH3 -290.644935963
SiH4 -291.267988280
SiO -363.854107205

68
Big_data/Mixed_core/extrap/data_HF_vqz Normal file
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@ -0,0 +1,68 @@
Be -14.57296812720507
BeH -15.15305869213004
C -37.68829840131491
C2H2 -76.85476976139270
C2H4 -78.06907427868512
C2H6 -79.26477693512471
CH -38.27894608464611
CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025
CH3 -39.57558681782810
CH3Cl -499.1543280993102
CH4 -40.21601918888557
CN -92.22419264435091
CO -112.7884861931737
CO2 -187.7209954933071
CS -435.3591694297441
Cl -459.4832372539939
Cl2 -919.0068104548476
ClF -558.9142126874182
ClO -534.3072978482496
F -99.40895185199540
F2 -198.7711408659515
H -0.4999455685829877
H2CO -113.9207980948414
H2O -76.06438613129674
H2O2 -150.8483909003512
H2S -398.7177323757796
H3COH -115.0983986400604
H3CSH -437.7636027344979
HCN -92.91456547575764
HCO -113.2955410939483
HCl -460.1110660575816
HF -100.0675593182348
HOCl -534.9296674725636
Li -7.432695138248977
Li2 -14.87172889231322
LiF -106.9906625964101
LiH -7.987180957039606
Mg -199.6142329065163
N -54.40017589867441
N2 -108.9908579848596
N2H4 -111.2328360929977
NH -54.97700699893048
NH2 -55.58516596028572
NH3 -56.22253619689485
NO -129.2984052333838
Na -161.8586764451329
Na2 -323.7159444905621
NaCl -621.4584958946538
O -74.81084355524594
O2 -149.6642168454166
OH -75.42060366285608
P -340.7183347139956
P2 -681.4969440916274
PH2 -341.8855049084376
PH3 -342.4920950130430
S -397.5066307289665
S2 -795.0890819100345
SO -472.3970417430064
SO2 -547.3104871767462
Si -288.8541070765065
Si2 -577.7785895475525
Si2H6 -581.3805126036702
SiH2_1A1 -290.0337555547579
SiH2_3B1 -290.0255204365699
SiH3 -290.6433817048963
SiH4 -291.2659988107308
SiO -363.8503079460282

68
Big_data/Mixed_core/extrap/data_extrap_CC_Q5 Normal file
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@ -0,0 +1,68 @@
Be -14.6527610999
BeH -15.2368108487
C -37.7895539199
C2H2 -77.2213157517
C2H4 -78.4742006822
C2H6 -79.7118212656
CH -38.4232321853
CH2_1A1 -39.0773684579
CH2_3B1 -39.0922238723
CH3 -39.7784763793
CH3Cl -499.625293604
CH4 -40.4575584336
CN -92.6056602627
CO -113.20712694
CO2 -188.419119845
CS -435.736937384
Cl -459.706257012
Cl2 -919.507067563
ClF -559.474854599
ClO -534.814201628
F -99.6691134878
F2 -199.399173493
H -0.499994535159
H2CO -114.389647704
H2O -76.3763399354
H2O2 -151.439094912
H2S -398.967351054
H3COH -115.611245586
H3CSH -438.219937032
HCN -93.3163632255
HCO -113.737843126
HCl -460.377253525
HF -100.394874046
HOCl -535.475946693
Li -7.47045504297
Li2 -14.9800299187
LiF -107.364289503
LiH -8.06490402717
Mg -199.61549212
N -54.5303446407
N2 -109.422720089
N2H4 -111.757696369
NH -55.1623924851
NH2 -55.8206001906
NH3 -56.5043657465
NO -129.777536533
Na -162.051506744
Na2 -324.13497985
NaCl -621.922236927
O -75.0053969211
O2 -150.20145537
OH -75.6760374041
P -340.831884726
P2 -681.848115566
PH2 -342.077145322
PH3 -342.716709923
S -397.675164017
S2 -795.514586718
SO -472.879950511
SO2 -548.097249179
Si -288.93992397
Si2 -578.000545599
Si2H6 -581.733312343
SiH2_1A1 -290.184834516
SiH2_3B1 -290.152164333
SiH3 -290.803237913
SiH4 -291.457165566
SiO -364.250470217

67
Big_data/Mixed_core/extrap/produce_data_DFT.py Executable file
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@ -0,0 +1,67 @@
#!/usr/bin/env python2
import sys
basis5 = "v5z"
basis4 = "vqz"
fileCC5 = "data_CC_"+basis5
fileCC4 = "data_CC_"+basis4
fileHF5 = "data_HF_"+basis5
fileHF4 = "data_HF_"+basis4
CC5 = []
CC4 = []
HF5 = []
HF4 = []
Ecor4 = []
Ecor5 = []
system = []
with open(fileCC4, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
CC4.append(float(b))
with open(fileCC5, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
CC5.append(float(b))
with open(fileHF4, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
HF4.append(float(b))
with open(fileHF5, "r") as fp:
for line in fp:
a=line.split()
b = a[1].replace("D","E")
system.append(a[0])
HF5.append(float(b))
def extrapecor(EX,EY,X,Y):
denom = (X**3 - Y**3)
num = (EX*X**3 - EY*Y**3)
return num/denom
file_output_extrap = open("data_extrap_CC_Q5","w+")
icount = 0
for e in CC4:
Ecor4.append(CC4[icount] - HF4[icount])
Ecor5.append(CC5[icount] - HF5[icount])
ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4)
print Ecor4[icount], Ecor5[icount], ecor
file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n')
icount += 1

68
Big_data/Mixed_core/v5z/data_CC_v5z Normal file
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@ -0,0 +1,68 @@
Be -14.646291827
BeH -15.228879596
C -37.788139553
C2H2 -77.215687228
C2H4 -78.468441934
C2H6 -79.705755121
CH -38.421203545
CH2_1A1 -39.074863007
CH2_3B1 -39.089996283
CH3 -39.775742563
CH3Cl -499.61476162
CH4 -40.454500878
CN -92.599097277
CO -113.19818728
CO2 -188.40308802
CS -435.72924644
Cl -459.69987351
Cl2 -919.49226732
ClF -559.45802101
ClO -534.79983994
F -99.66056543
F2 -199.38067475
H -0.499994535159
H2CO -114.38012741
H2O -76.369004983
H2O2 -151.42495641
H2S -398.96215392
H3COH -115.60107851
H3CSH -438.21142959
HCN -93.309295885
HCO -113.72870511
HCl -460.37011095
HF -100.38516639
HOCl -535.46148098
Li -7.4599075343
Li2 -14.960032036
LiF -107.34273165
LiH -8.053550558
Mg -199.64859005
N -54.527791813
N2 -109.41419115
N2H4 -111.74783323
NH -55.158830899
NH2 -55.816200805
NH3 -56.499355856
NO -129.76693035
Na -161.95899378
Na2 -323.95361179
NaCl -621.81958143
O -74.999993617
O2 -150.18868819
OH -75.669540217
P -340.82999252
P2 -681.84107137
PH2 -342.07402057
PH3 -342.71316297
S -397.67123347
S2 -795.50405018
SO -472.86821801
SO2 -548.07700413
Si -288.93887653
Si2 -577.99696723
Si2H6 -581.72839189
SiH2_1A1 -290.18294101
SiH2_3B1 -290.15048271
SiH3 -290.80125346
SiH4 -291.45487809
SiO -364.24145312

68
Big_data/Mixed_core/v5z/data_CC_v5z_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14646291827D+02
BeH -0.15228879596D+02
C -0.37788139553D+02
C2H2 -0.77215687228D+02
C2H4 -0.78468441934D+02
C2H6 -0.79705755121D+02
CH -0.38421203545D+02
CH2_1A1 -0.39074863007D+02
CH2_3B1 -0.39089996283D+02
CH3 -0.39775742563D+02
CH3Cl -0.49961476162D+03
CH4 -0.40454500878D+02
CN -0.92599097277D+02
CO -0.11319818728D+03
CO2 -0.18840308802D+03
CS -0.43572924644D+03
Cl -0.45969987351D+03
Cl2 -0.91949226732D+03
ClF -0.55945802101D+03
ClO -0.53479983994D+03
F -0.99660565430D+02
F2 -0.19938067475D+03
H -0.499994535159
H2CO -0.11438012741D+03
H2O -0.76369004983D+02
H2O2 -0.15142495641D+03
H2S -0.39896215392D+03
H3COH -0.11560107851D+03
H3CSH -0.43821142959D+03
HCN -0.93309295885D+02
HCO -0.11372870511D+03
HCl -0.46037011095D+03
HF -0.10038516639D+03
HOCl -0.53546148098D+03
Li -0.74599075343D+01
Li2 -0.14960032036D+02
LiF -0.10734273165D+03
LiH -0.80535505580D+01
Mg -0.19964859005D+03
N -0.54527791813D+02
N2 -0.10941419115D+03
N2H4 -0.11174783323D+03
NH -0.55158830899D+02
NH2 -0.55816200805D+02
NH3 -0.56499355856D+02
NO -0.12976693035D+03
Na -0.16195899378D+03
Na2 -0.32395361179D+03
NaCl -0.62181958143D+03
O -0.74999993617D+02
O2 -0.15018868819D+03
OH -0.75669540217D+02
P -0.34082999252D+03
P2 -0.68184107137D+03
PH2 -0.34207402057D+03
PH3 -0.34271316297D+03
S -0.39767123347D+03
S2 -0.79550405018D+03
SO -0.47286821801D+03
SO2 -0.54807700413D+03
Si -0.28893887653D+03
Si2 -0.57799696723D+03
Si2H6 -0.58172839189D+03
SiH2_1A1 -0.29018294101D+03
SiH2_3B1 -0.29015048271D+03
SiH3 -0.29080125346D+03
SiH4 -0.29145487809D+03
SiO -0.36424145312D+03

68
Big_data/Mixed_core/v5z/data_HF_v5z_g09 Normal file
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@ -0,0 +1,68 @@
Be -14.5730109355
BeH -15.1532047629
C -37.6886421809
C2H2 -76.8558862937
C2H4 -78.0704079968
C2H6 -79.2661092771
CH -38.2795094129
CH2_1A1 -38.8952035757
CH2_3B1 -38.9351031538
CH3 -39.5763164632
CH3Cl -499.156128492
CH4 -40.2167569582
CN -92.2253960336
CO -112.790248110
CO2 -187.724239930
CS -435.361318489
Cl -459.483778919
Cl2 -919.009327113
ClF -558.918332893
ClO -534.310722594
F -99.4111704814
F2 -198.775640052
H -0.499994535159
H2CO -113.923009495
H2O -76.0666368448
H2O2 -150.851719571
H2S -398.719437717
H3COH -115.100978596
H3CSH -437.765945269
HCN -92.9158703098
HCO -113.297657912
HCl -460.112261421
HF -100.070304539
HOCl -534.932859600
Li -7.43272230705
Li2 -14.8717973884
LiF -106.993025028
LiH -7.98732747344
Mg -199.614604991
N -54.4008511898
N2 -108.992535220
N2H4 -111.235408779
NH -54.9779928932
NH2 -55.5864556139
NH3 -56.2241278190
NO -129.300708165
Na -161.858638846
Na2 -323.715960048
NaCl -621.459585494
O -74.8122304070
O2 -149.667174197
OH -75.4223972774
P -340.718675375
P2 -681.499261382
PH2 -341.886857619
PH3 -342.493938363
S -397.507107256
S2 -795.091886582
SO -472.401622783
SO2 -547.321555654
Si -288.854436365
Si2 -577.779942455
Si2H6 -581.383995407
SiH2_1A1 -290.034915857
SiH2_3B1 -290.026581790
SiH3 -290.644935963
SiH4 -291.267988280
SiO -363.854107205

50
Big_data/Mixed_core/v5z/produce_data_DFT.py Executable file
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@ -0,0 +1,50 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
#fileLDA = "data_LDA_"+basis
#filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
#with open(fileLDA, "r") as fp:
# for line in fp:
# a=line.split()
# LDA_ful.append(float(a[1]))
# LDA_val.append(float(a[2]))
#with open(filePBE, "r") as fp:
# for line in fp:
# a=line.split()
# PBE_ful.append(float(a[1]))
# PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
#file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
#file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
#file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
#file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
#file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
#file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
#file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
#file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

5435
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11
G09/Mixed_core/Molecules/v5z/BeH.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

12295
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5
G09/Mixed_core/Molecules/v5z/BeH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

16
G09/Mixed_core/Molecules/v5z/C2H2.inp Normal file
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@ -0,0 +1,16 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

45167
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10
G09/Mixed_core/Molecules/v5z/C2H2.xyz Normal file
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@ -0,0 +1,10 @@
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

17
G09/Mixed_core/Molecules/v5z/C2H4.inp Normal file
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@ -0,0 +1,17 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

84085
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11
G09/Mixed_core/Molecules/v5z/C2H4.xyz Normal file
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@ -0,0 +1,11 @@
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

19
G09/Mixed_core/Molecules/v5z/C2H6.inp Normal file
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@ -0,0 +1,19 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

135069
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13
G09/Mixed_core/Molecules/v5z/C2H6.xyz Normal file
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@ -0,0 +1,13 @@
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

11
G09/Mixed_core/Molecules/v5z/CH.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
H,1,RCH
RCH=1.13062603

12274
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5
G09/Mixed_core/Molecules/v5z/CH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
C
H,1,RCH
RCH=1.13062603

13
G09/Mixed_core/Molecules/v5z/CH2_1A1.inp Normal file
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@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

22187
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7
G09/Mixed_core/Molecules/v5z/CH2_1A1.xyz Normal file
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@ -0,0 +1,7 @@
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

13
G09/Mixed_core/Molecules/v5z/CH2_3B1.inp Normal file
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@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

22224
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7
G09/Mixed_core/Molecules/v5z/CH2_3B1.xyz Normal file
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@ -0,0 +1,7 @@
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

13
G09/Mixed_core/Molecules/v5z/CH3.inp Normal file
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@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

35128
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7
G09/Mixed_core/Molecules/v5z/CH3.xyz Normal file
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@ -0,0 +1,7 @@
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

16
G09/Mixed_core/Molecules/v5z/CH3Cl.inp Normal file
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@ -0,0 +1,16 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

64618
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10
G09/Mixed_core/Molecules/v5z/CH3Cl.xyz Normal file
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@ -0,0 +1,10 @@
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

23
G09/Mixed_core/Molecules/v5z/CH3SH.inp Normal file
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@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

85830
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17
G09/Mixed_core/Molecules/v5z/CH3SH.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

14
G09/Mixed_core/Molecules/v5z/CH4.inp Normal file
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@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

51054
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8
G09/Mixed_core/Molecules/v5z/CH4.xyz Normal file
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@ -0,0 +1,8 @@
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

23
G09/Mixed_core/Molecules/v5z/CH4O.inp Normal file
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@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

84071
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17
G09/Mixed_core/Molecules/v5z/CH4O.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

11
G09/Mixed_core/Molecules/v5z/CN.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
N,1,R
R=1.16945125

18492
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G09/Mixed_core/Molecules/v5z/CN.xyz Normal file
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0,2
C
N,1,R
R=1.16945125

11
G09/Mixed_core/Molecules/v5z/CO.inp Normal file
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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
C,1,RCO
RCO=1.1309114

18388
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5
G09/Mixed_core/Molecules/v5z/CO.xyz Normal file
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0,1
O
C,1,RCO
RCO=1.1309114

13
G09/Mixed_core/Molecules/v5z/CO2.inp Normal file
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@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

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7
G09/Mixed_core/Molecules/v5z/CO2.xyz Normal file
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@ -0,0 +1,7 @@
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

11
G09/Mixed_core/Molecules/v5z/CS.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
S,1,CS
CS=1.54093216

19227
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5
G09/Mixed_core/Molecules/v5z/CS.xyz Normal file
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0,1
C
S,1,CS
CS=1.54093216

11
G09/Mixed_core/Molecules/v5z/Cl2.inp Normal file
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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
Cl
Cl,1,R
R=2.01648224

19860
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5
G09/Mixed_core/Molecules/v5z/Cl2.xyz Normal file
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0,1
Cl
Cl,1,R
R=2.01648224

11
G09/Mixed_core/Molecules/v5z/ClF.inp Normal file
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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
Cl,1,R1
R1=1.64275079

19216
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5
G09/Mixed_core/Molecules/v5z/ClF.xyz Normal file
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0,1
F
Cl,1,R1
R1=1.64275079

11
G09/Mixed_core/Molecules/v5z/ClO.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
Cl
O,1,R
R=1.59262773

19353
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5
G09/Mixed_core/Molecules/v5z/ClO.xyz Normal file
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0,2
Cl
O,1,R
R=1.59262773

11
G09/Mixed_core/Molecules/v5z/F2.inp Normal file
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%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

18387
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5
G09/Mixed_core/Molecules/v5z/F2.xyz Normal file
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0,1
F
F,1,FF
FF=1.38792514

15
G09/Mixed_core/Molecules/v5z/H2CO.inp Normal file
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@ -0,0 +1,15 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

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G09/Mixed_core/Molecules/v5z/H2CO.xyz Normal file
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@ -0,0 +1,9 @@
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

13
G09/Mixed_core/Molecules/v5z/H2O.inp Normal file
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@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

22188
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7
G09/Mixed_core/Molecules/v5z/H2O.xyz Normal file
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@ -0,0 +1,7 @@
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

16
G09/Mixed_core/Molecules/v5z/H2O2.inp Normal file
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@ -0,0 +1,16 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

45200
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10
G09/Mixed_core/Molecules/v5z/H2O2.xyz Normal file
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@ -0,0 +1,10 @@
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

14
G09/Mixed_core/Molecules/v5z/H2S.inp Normal file
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@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

22867
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8
G09/Mixed_core/Molecules/v5z/H2S.xyz Normal file
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@ -0,0 +1,8 @@
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

23
G09/Mixed_core/Molecules/v5z/H3COH.inp Normal file
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@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

84125
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17
G09/Mixed_core/Molecules/v5z/H3COH.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

23
G09/Mixed_core/Molecules/v5z/H3CSH.inp Normal file
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@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

85831
G09/Mixed_core/Molecules/v5z/H3CSH.out Normal file
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17
G09/Mixed_core/Molecules/v5z/H3CSH.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

14
G09/Mixed_core/Molecules/v5z/HCN.inp Normal file
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@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

30270
G09/Mixed_core/Molecules/v5z/HCN.out Normal file
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8
G09/Mixed_core/Molecules/v5z/HCN.xyz Normal file
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@ -0,0 +1,8 @@
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

14
G09/Mixed_core/Molecules/v5z/HCO.inp Normal file
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@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

30360
G09/Mixed_core/Molecules/v5z/HCO.out Normal file
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8
G09/Mixed_core/Molecules/v5z/HCO.xyz Normal file
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@ -0,0 +1,8 @@
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

11
G09/Mixed_core/Molecules/v5z/HCl.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
Cl
H,1,R
R=1.28367324

12763
G09/Mixed_core/Molecules/v5z/HCl.out Normal file
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5
G09/Mixed_core/Molecules/v5z/HCl.xyz Normal file
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@ -0,0 +1,5 @@
0,1
Cl
H,1,R
R=1.28367324

11
G09/Mixed_core/Molecules/v5z/HF.inp Normal file
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@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
H,1,R
R=0.91945793

12253
G09/Mixed_core/Molecules/v5z/HF.out Normal file
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