good G2 data in VTZ
This commit is contained in:
Emmanuel Giner
parent
a35095f04a
commit
20c3de0acf
@ -8,60 +8,60 @@ CH -38.4512837768
|
||||
CH2_1A1 -39.1041631916
|
||||
CH2_3B1 -39.1182772683
|
||||
CH3 -39.8035185851
|
||||
CH3Cl -499.944283248
|
||||
CH3Cl -499.935554073
|
||||
CH4 -40.4821351121
|
||||
CN -92.661409947
|
||||
CO -113.260524653
|
||||
CO2 -188.496123229
|
||||
CS -436.046256029
|
||||
Cl -459.996260259
|
||||
Cl2 -920.081454225
|
||||
ClF -559.780587803
|
||||
ClO -535.122954253
|
||||
F -99.6918754132
|
||||
F2 -199.443646858
|
||||
H -0.49980981
|
||||
H2CO -114.439426518
|
||||
H2O -76.3963221011
|
||||
H2O2 -151.484138522
|
||||
H2S -399.246014037
|
||||
H3COH -115.657748852
|
||||
H3CSH -438.532746036
|
||||
HCN -93.3694134549
|
||||
HCO -113.787205197
|
||||
HCl -460.664043356
|
||||
HF -100.414013246
|
||||
HOCl -535.785659067
|
||||
Li -7.4685922849
|
||||
Li2 -14.9758939758
|
||||
LiF -107.377182839
|
||||
LiH -8.0602176739
|
||||
N -54.5592497446
|
||||
N2 -109.476542892
|
||||
N2H4 -111.799897495
|
||||
NH -55.1888598531
|
||||
NH2 -55.8447204911
|
||||
NH3 -56.5264961537
|
||||
NO -129.829501365
|
||||
Na -162.123439013
|
||||
Na2 -324.274646989
|
||||
NaCl -622.272422874
|
||||
O -75.0313868936
|
||||
O2 -150.251219976
|
||||
OH -75.6989565762
|
||||
P -341.109565061
|
||||
P2 -682.398545233
|
||||
PH2 -342.348773118
|
||||
PH3 -342.98544348
|
||||
S -397.960307349
|
||||
S2 -796.082642553
|
||||
SO -473.181406996
|
||||
SO2 -548.409279177
|
||||
Si -289.205546455
|
||||
Si2 -578.524142778
|
||||
Si2H6 -582.246872547
|
||||
SiH2_1A1 -290.445299677
|
||||
SiH2_3B1 -290.412498421
|
||||
SiH3 -291.060833712
|
||||
SiH4 -291.712386829
|
||||
SiO -364.533348073
|
||||
CO -113.248150397
|
||||
CO2 -188.433008783
|
||||
CS -435.798660593
|
||||
Cl -459.839517819
|
||||
Cl2 -919.596187519
|
||||
ClF -559.732604949
|
||||
ClO -535.087657509
|
||||
F -99.9441923985
|
||||
F2 -199.949815535
|
||||
H -0.899242003
|
||||
H2CO -114.721689223
|
||||
H2O -76.7193889627
|
||||
H2O2 -151.429992593
|
||||
H2S -399.007896793
|
||||
H3COH -115.697193678
|
||||
H3CSH -438.315519288
|
||||
HCN -93.27659274
|
||||
HCO -113.68378145
|
||||
HCl -460.442752878
|
||||
HF -100.443213138
|
||||
HOCl -535.459926641
|
||||
Li -7.5097478011
|
||||
Li2 -15.0566138622
|
||||
LiF -107.404218842
|
||||
LiH -8.3462258067
|
||||
N -54.8241980767
|
||||
N2 -109.482018192
|
||||
N2H4 -111.801145942
|
||||
NH -55.5043413849
|
||||
NH2 -56.1573897962
|
||||
NH3 -56.5665419149
|
||||
NO -129.811334745
|
||||
Na -161.973254087
|
||||
Na2 -323.872550077
|
||||
NaCl -622.017036866
|
||||
O -75.2998492064
|
||||
O2 -150.205925846
|
||||
OH -75.7134191556
|
||||
P -341.211210757
|
||||
P2 -682.202926687
|
||||
PH2 -342.080309945
|
||||
PH3 -342.716114475
|
||||
S -397.698952676
|
||||
S2 -795.508610836
|
||||
SO -472.909730309
|
||||
SO2 -548.071027089
|
||||
Si -288.957370904
|
||||
Si2 -578.001941074
|
||||
Si2H6 -581.742063925
|
||||
SiH2_1A1 -290.216190555
|
||||
SiH2_3B1 -290.240797822
|
||||
SiH3 -290.888161662
|
||||
SiH4 -291.543559415
|
||||
SiO -364.301721795
|
||||
|
||||
@ -8,60 +8,60 @@ CH -38.4204720943
|
||||
CH2_1A1 -39.0747376879
|
||||
CH2_3B1 -39.089457399
|
||||
CH3 -39.7759876006
|
||||
CH3Cl -499.624411009
|
||||
CH3Cl -499.615421254
|
||||
CH4 -40.4554115428
|
||||
CN -92.6013585185
|
||||
CO -113.199977211
|
||||
CO2 -188.407644441
|
||||
CS -435.729526518
|
||||
Cl -459.702435342
|
||||
Cl2 -919.495058537
|
||||
ClF -559.456639237
|
||||
ClO -534.798640642
|
||||
F -99.6606775689
|
||||
F2 -199.381693328
|
||||
H -0.49980981
|
||||
H2CO -114.381357429
|
||||
H2O -76.3664100105
|
||||
H2O2 -151.422924214
|
||||
H2S -398.960499282
|
||||
H3COH -115.600611071
|
||||
H3CSH -438.220255857
|
||||
HCN -93.3113966598
|
||||
HCO -113.72808334
|
||||
HCl -460.371314015
|
||||
HF -100.384071251
|
||||
HOCl -535.461911149
|
||||
Li -7.4685922849
|
||||
Li2 -14.9758939758
|
||||
LiF -107.347338481
|
||||
LiH -8.0602176739
|
||||
N -54.5251166857
|
||||
N2 -109.416105397
|
||||
N2H4 -111.741154303
|
||||
NH -55.1572789335
|
||||
NH2 -55.8146080313
|
||||
NH3 -56.4977073847
|
||||
NO -129.76819016
|
||||
Na -162.102040155
|
||||
Na2 -324.23178911
|
||||
NaCl -621.958741337
|
||||
O -74.99881531
|
||||
O2 -150.189340168
|
||||
OH -75.6678986024
|
||||
P -340.831235037
|
||||
P2 -681.844525759
|
||||
PH2 -342.072461619
|
||||
PH3 -342.710226543
|
||||
S -397.672641552
|
||||
S2 -795.510293462
|
||||
SO -472.864472491
|
||||
SO2 -548.063415649
|
||||
Si -288.939329878
|
||||
Si2 -577.993988819
|
||||
Si2H6 -581.722972085
|
||||
SiH2_1A1 -290.18060986
|
||||
SiH2_3B1 -290.148029821
|
||||
SiH3 -290.797507131
|
||||
SiH4 -291.450402612
|
||||
SiO -364.237306659
|
||||
CO -113.188098969
|
||||
CO2 -188.372461341
|
||||
CS -435.738113151
|
||||
Cl -459.751039031
|
||||
Cl2 -919.507708731
|
||||
ClF -559.415875438
|
||||
ClO -534.770927998
|
||||
F -99.6503674817
|
||||
F2 -199.363419847
|
||||
H -0.5752934373
|
||||
H2CO -114.397375612
|
||||
H2O -76.3950753518
|
||||
H2O2 -151.398794749
|
||||
H2S -398.976698949
|
||||
H3COH -115.635240148
|
||||
H3CSH -438.253565758
|
||||
HCN -93.27659274
|
||||
HCO -113.68378145
|
||||
HCl -460.384683789
|
||||
HF -100.385144049
|
||||
HOCl -535.430014551
|
||||
Li -7.4798357105
|
||||
Li2 -14.9953995535
|
||||
LiF -107.343004533
|
||||
LiH -8.0607110521
|
||||
N -54.5386833221
|
||||
N2 -109.424880411
|
||||
N2H4 -111.744008161
|
||||
NH -55.1918512053
|
||||
NH2 -55.8448996168
|
||||
NH3 -56.5085251198
|
||||
NO -129.75331795
|
||||
Na -161.91413223
|
||||
Na2 -323.81342822
|
||||
NaCl -621.724307525
|
||||
O -75.0071198649
|
||||
O2 -150.175983851
|
||||
OH -75.6834771614
|
||||
P -340.887462839
|
||||
P2 -681.879178769
|
||||
PH2 -342.080309945
|
||||
PH3 -342.716114475
|
||||
S -397.698952676
|
||||
S2 -795.508610836
|
||||
SO -472.879885951
|
||||
SO2 -548.041182731
|
||||
Si -288.957370904
|
||||
Si2 -578.001941074
|
||||
Si2H6 -581.707930866
|
||||
SiH2_1A1 -290.182057496
|
||||
SiH2_3B1 -290.180360327
|
||||
SiH3 -290.827724167
|
||||
SiH4 -291.484816223
|
||||
SiO -364.242978603
|
||||
|
||||
@ -8,7 +8,7 @@ hf_lda = []
|
||||
val_lda = []
|
||||
|
||||
|
||||
filepath = 'G2_cc-pVDZ.dat'
|
||||
filepath = 'G2_cc-pVTZ.dat'
|
||||
|
||||
with open(filepath, "r") as fp:
|
||||
cipsi = []
|
||||
@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
|
||||
|
||||
#print cipsi
|
||||
|
||||
filepath = 'data_HF_PBE_VDZ'
|
||||
filepath = 'data_HF_PBE_VTZ'
|
||||
with open(filepath, "r") as fp2:
|
||||
for line in fp2:
|
||||
a=line.split()
|
||||
@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
|
||||
hf_lda.append(a[1])
|
||||
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
|
||||
for e in ev:
|
||||
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
|
||||
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
|
||||
for e in ev:
|
||||
if (count==1):
|
||||
|
||||
@ -8,60 +8,112 @@ CH -0.0402553268 -0.0094436443
|
||||
CH2_1A1 -0.0416215816 -0.0121960779
|
||||
CH2_3B1 -0.0400487383 -0.0112288690
|
||||
CH3 -0.0420020051 -0.0144710206
|
||||
CH3Cl -0.3786142475 -0.0587420085
|
||||
CH3Cl -0.3698850729 -0.0497522536
|
||||
CH4 -0.0435011721 -0.0167776028
|
||||
CN -0.0914796470 -0.0314282185
|
||||
CN -0.0914796470 -0.0314282185
|
||||
CO -0.1038539029 -0.0433064613
|
||||
CO -0.1038539029 -0.0433064613
|
||||
CO2 -0.1669683487 -0.0784895606
|
||||
CO2 -0.1669683487 -0.0784895606
|
||||
CS -0.3514493393 -0.0347198279
|
||||
CS -0.3514493393 -0.0347198279
|
||||
Cl -0.3237107885 -0.0298858717
|
||||
Cl2 -0.6522350554 -0.0658393670
|
||||
ClF -0.3994321930 -0.0754836273
|
||||
ClO -0.3867460827 -0.0624324718
|
||||
ClO -0.3867460827 -0.0624324718
|
||||
F -0.0713938032 -0.0401959589
|
||||
F -0.0713938032 -0.0401959589
|
||||
F2 -0.1460663779 -0.0841128482
|
||||
F2 -0.1460663779 -0.0841128482
|
||||
H -0.0000000000 -0.0000000000
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1044833782 -0.0464142887
|
||||
H2CO -0.1044833782 -0.0464142887
|
||||
H2O -0.0636792211 -0.0337671305
|
||||
H2O -0.0636792211 -0.0337671305
|
||||
H2O2 -0.1255397322 -0.0643254235
|
||||
H2O2 -0.1255397322 -0.0643254235
|
||||
H2S -0.3095110467 -0.0239962921
|
||||
H2S -0.3095110467 -0.0239962921
|
||||
H3COH -0.1066215516 -0.0494837706
|
||||
H3COH -0.1066215516 -0.0494837706
|
||||
H3CSH -0.3632931249 -0.0508029453
|
||||
H3CSH -0.3632931262 -0.0508029468
|
||||
HCN -0.0928207149 -0.0348039198
|
||||
HCN -0.0928207149 -0.0348039198
|
||||
HCO -0.1034237474 -0.0443018901
|
||||
HCO -0.1034237474 -0.0443018901
|
||||
HCl -0.3257738564 -0.0330445149
|
||||
HCl -0.3257738564 -0.0330445149
|
||||
HF -0.0752834856 -0.0453414914
|
||||
HF -0.0752834856 -0.0453414914
|
||||
HOCl -0.3894116470 -0.0656637295
|
||||
HOCl -0.3894116470 -0.0656637295
|
||||
Li -0.0225237049 -0.0225237049
|
||||
Li -0.0225237049 -0.0225237049
|
||||
Li2 -0.0448198458 -0.0448198458
|
||||
Li2 -0.0448198458 -0.0448198458
|
||||
LiF -0.0985037289 -0.0686593706
|
||||
LiF -0.0985037289 -0.0686593706
|
||||
LiH -0.0235029139 -0.0235029139
|
||||
LiH -0.0235029139 -0.0235029139
|
||||
N -0.0445627146 -0.0104296557
|
||||
N -0.0445627146 -0.0104296557
|
||||
N2 -0.1011462516 -0.0407087568
|
||||
N2 -0.1011462516 -0.0407087568
|
||||
N2H4 -0.1053731046 -0.0466299131
|
||||
N2H4 -0.1053731046 -0.0466299131
|
||||
NH -0.0478115931 -0.0162306735
|
||||
NH -0.0478115931 -0.0162306735
|
||||
NH2 -0.0506238211 -0.0205113613
|
||||
NH2 -0.0506238211 -0.0205113613
|
||||
NH3 -0.0527749537 -0.0239861847
|
||||
NH3 -0.0527749537 -0.0239861847
|
||||
NO -0.1109873352 -0.0496761305
|
||||
NO -0.1109873352 -0.0496761305
|
||||
Na -0.2536086727 -0.2322098149
|
||||
Na -0.2536086727 -0.2322098149
|
||||
Na2 -0.5055206591 -0.4626627797
|
||||
Na2 -0.5055206591 -0.4626627797
|
||||
NaCl -0.5811598636 -0.2674783267
|
||||
NaCl -0.5811598636 -0.2674783267
|
||||
O -0.0573115436 -0.0247399600
|
||||
O -0.0573115436 -0.0247399600
|
||||
O2 -0.1205776161 -0.0586978077
|
||||
O2 -0.1205776161 -0.0586978077
|
||||
OH -0.0608209062 -0.0297629324
|
||||
OH -0.0608209062 -0.0297629324
|
||||
P -0.2877659514 -0.0094359270
|
||||
P -0.2877659514 -0.0094359270
|
||||
P2 -0.5850301932 -0.0310107188
|
||||
P2 -0.5850301932 -0.0310107188
|
||||
PH2 -0.2909868780 -0.0146753790
|
||||
PH2 -0.2909868780 -0.0146753790
|
||||
PH3 -0.2918527102 -0.0166357731
|
||||
PH3 -0.2918527102 -0.0166357731
|
||||
S -0.3061745192 -0.0185087225
|
||||
S -0.3061745192 -0.0185087225
|
||||
S2 -0.6188515627 -0.0465024715
|
||||
S2 -0.6188515627 -0.0465024715
|
||||
SO -0.3701804163 -0.0532459114
|
||||
SO -0.3701804163 -0.0532459114
|
||||
SO2 -0.4367558167 -0.0908922895
|
||||
SO2 -0.4367558167 -0.0908922895
|
||||
Si -0.2716784652 -0.0054618884
|
||||
Si -0.2716784652 -0.0054618884
|
||||
Si2 -0.5457046182 -0.0155506589
|
||||
Si2 -0.5457046182 -0.0155506589
|
||||
Si2H6 -0.5493713365 -0.0254708747
|
||||
Si2H6 -0.5493713365 -0.0254708747
|
||||
SiH2_1A1 -0.2736718366 -0.0089820201
|
||||
SiH2_1A1 -0.2736718366 -0.0089820201
|
||||
SiH2_3B1 -0.2728468508 -0.0083782513
|
||||
SiH2_3B1 -0.2728468508 -0.0083782513
|
||||
SiH3 -0.2738183016 -0.0104917213
|
||||
SiH3 -0.2738183016 -0.0104917213
|
||||
SiH4 -0.2742005187 -0.0122163017
|
||||
SiH4 -0.2742005187 -0.0122163017
|
||||
SiO -0.3369993833 -0.0409579691
|
||||
SiO -0.3369993833 -0.0409579691
|
||||
|
||||
Loading…
Reference in New Issue
Block a user