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good G2 data in VTZ

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This commit is contained in:
Emmanuel Giner 2019-03-13 11:21:30 +01:00
parent a35095f04a
commit 20c3de0acf
4 changed files with 167 additions and 115 deletions
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110
Data/data_last/G2_CIPSI_VTZ_PBE.dat
View File

@ -8,60 +8,60 @@ CH -38.4512837768
CH2_1A1 -39.1041631916 CH2_1A1 -39.1041631916
CH2_3B1 -39.1182772683 CH2_3B1 -39.1182772683
CH3 -39.8035185851 CH3 -39.8035185851
CH3Cl -499.944283248 CH3Cl -499.935554073
CH4 -40.4821351121 CH4 -40.4821351121
CN -92.661409947 CN -92.661409947
CO -113.260524653 CO -113.248150397
CO2 -188.496123229 CO2 -188.433008783
CS -436.046256029 CS -435.798660593
Cl -459.996260259 Cl -459.839517819
Cl2 -920.081454225 Cl2 -919.596187519
ClF -559.780587803 ClF -559.732604949
ClO -535.122954253 ClO -535.087657509
F -99.6918754132 F -99.9441923985
F2 -199.443646858 F2 -199.949815535
H -0.49980981 H -0.899242003
H2CO -114.439426518 H2CO -114.721689223
H2O -76.3963221011 H2O -76.7193889627
H2O2 -151.484138522 H2O2 -151.429992593
H2S -399.246014037 H2S -399.007896793
H3COH -115.657748852 H3COH -115.697193678
H3CSH -438.532746036 H3CSH -438.315519288
HCN -93.3694134549 HCN -93.27659274
HCO -113.787205197 HCO -113.68378145
HCl -460.664043356 HCl -460.442752878
HF -100.414013246 HF -100.443213138
HOCl -535.785659067 HOCl -535.459926641
Li -7.4685922849 Li -7.5097478011
Li2 -14.9758939758 Li2 -15.0566138622
LiF -107.377182839 LiF -107.404218842
LiH -8.0602176739 LiH -8.3462258067
N -54.5592497446 N -54.8241980767
N2 -109.476542892 N2 -109.482018192
N2H4 -111.799897495 N2H4 -111.801145942
NH -55.1888598531 NH -55.5043413849
NH2 -55.8447204911 NH2 -56.1573897962
NH3 -56.5264961537 NH3 -56.5665419149
NO -129.829501365 NO -129.811334745
Na -162.123439013 Na -161.973254087
Na2 -324.274646989 Na2 -323.872550077
NaCl -622.272422874 NaCl -622.017036866
O -75.0313868936 O -75.2998492064
O2 -150.251219976 O2 -150.205925846
OH -75.6989565762 OH -75.7134191556
P -341.109565061 P -341.211210757
P2 -682.398545233 P2 -682.202926687
PH2 -342.348773118 PH2 -342.080309945
PH3 -342.98544348 PH3 -342.716114475
S -397.960307349 S -397.698952676
S2 -796.082642553 S2 -795.508610836
SO -473.181406996 SO -472.909730309
SO2 -548.409279177 SO2 -548.071027089
Si -289.205546455 Si -288.957370904
Si2 -578.524142778 Si2 -578.001941074
Si2H6 -582.246872547 Si2H6 -581.742063925
SiH2_1A1 -290.445299677 SiH2_1A1 -290.216190555
SiH2_3B1 -290.412498421 SiH2_3B1 -290.240797822
SiH3 -291.060833712 SiH3 -290.888161662
SiH4 -291.712386829 SiH4 -291.543559415
SiO -364.533348073 SiO -364.301721795

110
Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
View File

@ -8,60 +8,60 @@ CH -38.4204720943
CH2_1A1 -39.0747376879 CH2_1A1 -39.0747376879
CH2_3B1 -39.089457399 CH2_3B1 -39.089457399
CH3 -39.7759876006 CH3 -39.7759876006
CH3Cl -499.624411009 CH3Cl -499.615421254
CH4 -40.4554115428 CH4 -40.4554115428
CN -92.6013585185 CN -92.6013585185
CO -113.199977211 CO -113.188098969
CO2 -188.407644441 CO2 -188.372461341
CS -435.729526518 CS -435.738113151
Cl -459.702435342 Cl -459.751039031
Cl2 -919.495058537 Cl2 -919.507708731
ClF -559.456639237 ClF -559.415875438
ClO -534.798640642 ClO -534.770927998
F -99.6606775689 F -99.6503674817
F2 -199.381693328 F2 -199.363419847
H -0.49980981 H -0.5752934373
H2CO -114.381357429 H2CO -114.397375612
H2O -76.3664100105 H2O -76.3950753518
H2O2 -151.422924214 H2O2 -151.398794749
H2S -398.960499282 H2S -398.976698949
H3COH -115.600611071 H3COH -115.635240148
H3CSH -438.220255857 H3CSH -438.253565758
HCN -93.3113966598 HCN -93.27659274
HCO -113.72808334 HCO -113.68378145
HCl -460.371314015 HCl -460.384683789
HF -100.384071251 HF -100.385144049
HOCl -535.461911149 HOCl -535.430014551
Li -7.4685922849 Li -7.4798357105
Li2 -14.9758939758 Li2 -14.9953995535
LiF -107.347338481 LiF -107.343004533
LiH -8.0602176739 LiH -8.0607110521
N -54.5251166857 N -54.5386833221
N2 -109.416105397 N2 -109.424880411
N2H4 -111.741154303 N2H4 -111.744008161
NH -55.1572789335 NH -55.1918512053
NH2 -55.8146080313 NH2 -55.8448996168
NH3 -56.4977073847 NH3 -56.5085251198
NO -129.76819016 NO -129.75331795
Na -162.102040155 Na -161.91413223
Na2 -324.23178911 Na2 -323.81342822
NaCl -621.958741337 NaCl -621.724307525
O -74.99881531 O -75.0071198649
O2 -150.189340168 O2 -150.175983851
OH -75.6678986024 OH -75.6834771614
P -340.831235037 P -340.887462839
P2 -681.844525759 P2 -681.879178769
PH2 -342.072461619 PH2 -342.080309945
PH3 -342.710226543 PH3 -342.716114475
S -397.672641552 S -397.698952676
S2 -795.510293462 S2 -795.508610836
SO -472.864472491 SO -472.879885951
SO2 -548.063415649 SO2 -548.041182731
Si -288.939329878 Si -288.957370904
Si2 -577.993988819 Si2 -578.001941074
Si2H6 -581.722972085 Si2H6 -581.707930866
SiH2_1A1 -290.18060986 SiH2_1A1 -290.182057496
SiH2_3B1 -290.148029821 SiH2_3B1 -290.180360327
SiH3 -290.797507131 SiH3 -290.827724167
SiH4 -291.450402612 SiH4 -291.484816223
SiO -364.237306659 SiO -364.242978603

8
Data/data_last/data.py
View File

@ -8,7 +8,7 @@ hf_lda = []
val_lda = [] val_lda = []
filepath = 'G2_cc-pVDZ.dat' filepath = 'G2_cc-pVTZ.dat'
with open(filepath, "r") as fp: with open(filepath, "r") as fp:
cipsi = [] cipsi = []
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
#print cipsi #print cipsi
filepath = 'data_HF_PBE_VDZ' filepath = 'data_HF_PBE_VTZ'
with open(filepath, "r") as fp2: with open(filepath, "r") as fp2:
for line in fp2: for line in fp2:
a=line.split() a=line.split()
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
hf_lda.append(a[1]) hf_lda.append(a[1])
val_lda.append(a[2]) val_lda.append(a[2])
file_PBE = open("G2_CIPSI_VDZ_PBE.dat","w+") file_PBE = open("G2_CIPSI_VTZ_PBE.dat","w+")
count=0 count=0
for e in ev: for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1 count += 1
file_PBE_val = open("G2_CIPSI_VDZ_PBE_valence.dat","w+") file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+")
count=0 count=0
for e in ev: for e in ev:
if (count==1): if (count==1):

54
Data/data_last/data_HF_PBE_VTZ
View File

@ -8,60 +8,112 @@ CH -0.0402553268 -0.0094436443
CH2_1A1 -0.0416215816 -0.0121960779 CH2_1A1 -0.0416215816 -0.0121960779
CH2_3B1 -0.0400487383 -0.0112288690 CH2_3B1 -0.0400487383 -0.0112288690
CH3 -0.0420020051 -0.0144710206 CH3 -0.0420020051 -0.0144710206
CH3Cl -0.3786142475 -0.0587420085 CH3Cl -0.3698850729 -0.0497522536
CH4 -0.0435011721 -0.0167776028 CH4 -0.0435011721 -0.0167776028
CN -0.0914796470 -0.0314282185 CN -0.0914796470 -0.0314282185
CN -0.0914796470 -0.0314282185
CO -0.1038539029 -0.0433064613
CO -0.1038539029 -0.0433064613 CO -0.1038539029 -0.0433064613
CO2 -0.1669683487 -0.0784895606 CO2 -0.1669683487 -0.0784895606
CO2 -0.1669683487 -0.0784895606
CS -0.3514493393 -0.0347198279
CS -0.3514493393 -0.0347198279 CS -0.3514493393 -0.0347198279
Cl -0.3237107885 -0.0298858717 Cl -0.3237107885 -0.0298858717
Cl2 -0.6522350554 -0.0658393670 Cl2 -0.6522350554 -0.0658393670
ClF -0.3994321930 -0.0754836273 ClF -0.3994321930 -0.0754836273
ClO -0.3867460827 -0.0624324718 ClO -0.3867460827 -0.0624324718
ClO -0.3867460827 -0.0624324718
F -0.0713938032 -0.0401959589
F -0.0713938032 -0.0401959589 F -0.0713938032 -0.0401959589
F2 -0.1460663779 -0.0841128482 F2 -0.1460663779 -0.0841128482
F2 -0.1460663779 -0.0841128482
H -0.0000000000 -0.0000000000
H -0.0000000000 -0.0000000000 H -0.0000000000 -0.0000000000
H2CO -0.1044833782 -0.0464142887 H2CO -0.1044833782 -0.0464142887
H2CO -0.1044833782 -0.0464142887
H2O -0.0636792211 -0.0337671305
H2O -0.0636792211 -0.0337671305 H2O -0.0636792211 -0.0337671305
H2O2 -0.1255397322 -0.0643254235 H2O2 -0.1255397322 -0.0643254235
H2O2 -0.1255397322 -0.0643254235
H2S -0.3095110467 -0.0239962921
H2S -0.3095110467 -0.0239962921 H2S -0.3095110467 -0.0239962921
H3COH -0.1066215516 -0.0494837706 H3COH -0.1066215516 -0.0494837706
H3COH -0.1066215516 -0.0494837706
H3CSH -0.3632931249 -0.0508029453
H3CSH -0.3632931262 -0.0508029468 H3CSH -0.3632931262 -0.0508029468
HCN -0.0928207149 -0.0348039198 HCN -0.0928207149 -0.0348039198
HCN -0.0928207149 -0.0348039198
HCO -0.1034237474 -0.0443018901
HCO -0.1034237474 -0.0443018901 HCO -0.1034237474 -0.0443018901
HCl -0.3257738564 -0.0330445149 HCl -0.3257738564 -0.0330445149
HCl -0.3257738564 -0.0330445149
HF -0.0752834856 -0.0453414914
HF -0.0752834856 -0.0453414914 HF -0.0752834856 -0.0453414914
HOCl -0.3894116470 -0.0656637295 HOCl -0.3894116470 -0.0656637295
HOCl -0.3894116470 -0.0656637295
Li -0.0225237049 -0.0225237049
Li -0.0225237049 -0.0225237049 Li -0.0225237049 -0.0225237049
Li2 -0.0448198458 -0.0448198458 Li2 -0.0448198458 -0.0448198458
Li2 -0.0448198458 -0.0448198458
LiF -0.0985037289 -0.0686593706
LiF -0.0985037289 -0.0686593706 LiF -0.0985037289 -0.0686593706
LiH -0.0235029139 -0.0235029139 LiH -0.0235029139 -0.0235029139
LiH -0.0235029139 -0.0235029139
N -0.0445627146 -0.0104296557
N -0.0445627146 -0.0104296557 N -0.0445627146 -0.0104296557
N2 -0.1011462516 -0.0407087568 N2 -0.1011462516 -0.0407087568
N2 -0.1011462516 -0.0407087568
N2H4 -0.1053731046 -0.0466299131
N2H4 -0.1053731046 -0.0466299131 N2H4 -0.1053731046 -0.0466299131
NH -0.0478115931 -0.0162306735 NH -0.0478115931 -0.0162306735
NH -0.0478115931 -0.0162306735
NH2 -0.0506238211 -0.0205113613
NH2 -0.0506238211 -0.0205113613 NH2 -0.0506238211 -0.0205113613
NH3 -0.0527749537 -0.0239861847 NH3 -0.0527749537 -0.0239861847
NH3 -0.0527749537 -0.0239861847
NO -0.1109873352 -0.0496761305
NO -0.1109873352 -0.0496761305 NO -0.1109873352 -0.0496761305
Na -0.2536086727 -0.2322098149 Na -0.2536086727 -0.2322098149
Na -0.2536086727 -0.2322098149
Na2 -0.5055206591 -0.4626627797
Na2 -0.5055206591 -0.4626627797 Na2 -0.5055206591 -0.4626627797
NaCl -0.5811598636 -0.2674783267 NaCl -0.5811598636 -0.2674783267
NaCl -0.5811598636 -0.2674783267
O -0.0573115436 -0.0247399600
O -0.0573115436 -0.0247399600 O -0.0573115436 -0.0247399600
O2 -0.1205776161 -0.0586978077 O2 -0.1205776161 -0.0586978077
O2 -0.1205776161 -0.0586978077
OH -0.0608209062 -0.0297629324
OH -0.0608209062 -0.0297629324 OH -0.0608209062 -0.0297629324
P -0.2877659514 -0.0094359270 P -0.2877659514 -0.0094359270
P -0.2877659514 -0.0094359270
P2 -0.5850301932 -0.0310107188
P2 -0.5850301932 -0.0310107188 P2 -0.5850301932 -0.0310107188
PH2 -0.2909868780 -0.0146753790 PH2 -0.2909868780 -0.0146753790
PH2 -0.2909868780 -0.0146753790
PH3 -0.2918527102 -0.0166357731
PH3 -0.2918527102 -0.0166357731 PH3 -0.2918527102 -0.0166357731
S -0.3061745192 -0.0185087225 S -0.3061745192 -0.0185087225
S -0.3061745192 -0.0185087225
S2 -0.6188515627 -0.0465024715
S2 -0.6188515627 -0.0465024715 S2 -0.6188515627 -0.0465024715
SO -0.3701804163 -0.0532459114 SO -0.3701804163 -0.0532459114
SO -0.3701804163 -0.0532459114
SO2 -0.4367558167 -0.0908922895
SO2 -0.4367558167 -0.0908922895 SO2 -0.4367558167 -0.0908922895
Si -0.2716784652 -0.0054618884 Si -0.2716784652 -0.0054618884
Si -0.2716784652 -0.0054618884
Si2 -0.5457046182 -0.0155506589
Si2 -0.5457046182 -0.0155506589 Si2 -0.5457046182 -0.0155506589
Si2H6 -0.5493713365 -0.0254708747 Si2H6 -0.5493713365 -0.0254708747
Si2H6 -0.5493713365 -0.0254708747
SiH2_1A1 -0.2736718366 -0.0089820201
SiH2_1A1 -0.2736718366 -0.0089820201 SiH2_1A1 -0.2736718366 -0.0089820201
SiH2_3B1 -0.2728468508 -0.0083782513 SiH2_3B1 -0.2728468508 -0.0083782513
SiH2_3B1 -0.2728468508 -0.0083782513
SiH3 -0.2738183016 -0.0104917213
SiH3 -0.2738183016 -0.0104917213 SiH3 -0.2738183016 -0.0104917213
SiH4 -0.2742005187 -0.0122163017 SiH4 -0.2742005187 -0.0122163017
SiH4 -0.2742005187 -0.0122163017
SiO -0.3369993833 -0.0409579691
SiO -0.3369993833 -0.0409579691 SiO -0.3369993833 -0.0409579691