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

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This commit is contained in:
Pierre-Francois Loos 2019-03-21 17:41:43 +01:00
commit ab6ba6f427
15 changed files with 942 additions and 4 deletions
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67
Data/data_last/G2_HF_VDZ_LDA.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6585406247
BeH -15.2343774652
C -37.8201412348
C2H2 -77.2557285337
C2H4 -78.5080730944
C2H6 -79.7430245512
CH -38.4473666095
CH2_1A1 -39.0964886879
CH2_3B1 -39.1115613682
CH3 -39.7936005486
CH3Cl -499.84894777
CH4 -40.4706229754
CN -92.641098214
CO -113.220826408
CO2 -188.417049881
CS -435.980925699
Cl -459.924356974
Cl2 -919.921357266
ClF -559.63867001
ClO -534.999389168
F -99.6402657211
F2 -199.328206883
H -0.4992784
H2CO -114.394991265
H2O -76.35004945
H2O2 -151.400760271
H2S -399.17843002
H3COH -115.604486076
H3CSH -438.446599171
HCN -93.3446308764
HCO -113.744872778
HCl -460.586079218
HF -100.350156676
HOCl -535.661641538
Li -7.469096581
Li2 -14.9761436226
LiF -107.31667099
LiH -8.056644061
N -54.5485362096
N2 -109.440755463
N2H4 -111.750095098
NH -55.171519061
NH2 -55.8213076104
NH3 -56.497966614
NO -129.778153703
Na -162.101627237
Na2 -324.22941437
NaCl -622.1731679
O -75.0013560725
O2 -150.180173734
OH -75.6603310832
P -341.073726652
P2 -682.310180477
PH2 -342.303624443
PH3 -342.937273498
S -397.903954807
S2 -795.948068792
SO -473.067817578
SO2 -548.229586891
Si -289.187020267
Si2 -578.478430313
Si2H6 -582.184026673
SiH2_1A1 -290.419314593
SiH2_3B1 -290.386288326
SiH3 -291.031844358
SiH4 -291.681413419
SiO -364.459789775

67
Data/data_last/G2_HF_VDZ_LDA_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6585406247
BeH -15.2343774652
C -37.7801090554
C2H2 -77.1781303859
C2H4 -78.4305277057
C2H6 -79.6657736151
CH -38.4081049347
CH2_1A1 -39.0576581331
CH2_3B1 -39.0722773643
CH3 -39.7548441641
CH3Cl -499.548981719
CH4 -40.432169595
CN -92.5623276007
CO -113.142058193
CO2 -188.299250826
CS -435.682346795
Cl -459.662334691
Cl2 -919.398196239
ClF -559.337795409
ClO -534.698208873
F -99.6006462393
F2 -199.249381376
H -0.4992784
H2CO -114.31674277
H2O -76.310478819
H2O2 -151.321576682
H2S -398.919878007
H3COH -115.526375007
H3CSH -438.149160169
HCN -93.2663654412
HCO -113.66632788
HCl -460.32503479
HF -100.310690198
HOCl -535.360663673
Li -7.469096581
Li2 -14.9761436226
LiF -107.277259548
LiH -8.056644061
N -54.5075001563
N2 -109.361727091
N2H4 -111.671428611
NH -55.1314734363
NH2 -55.7818182119
NH3 -56.4587670845
NO -129.698930531
Na -162.064181522
Na2 -324.15450362
NaCl -621.874461875
O -74.9610415435
O2 -150.100669695
OH -75.6205415886
P -340.814472995
P2 -681.795157334
PH2 -342.046697888
PH3 -342.681276769
S -397.64325007
S2 -795.428467398
SO -472.768725979
SO2 -547.892670906
Si -288.93019828
Si2 -577.966671844
Si2H6 -581.676320876
SiH2_1A1 -290.164211159
SiH2_3B1 -290.1307813
SiH3 -290.777290844
SiH4 -291.42773933
SiO -364.164783628

67
Data/data_last/G2_HF_VDZ_PBE.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6547605577
BeH -15.2302732194
C -37.8160302131
C2H2 -77.2557393245
C2H4 -78.5075348842
C2H6 -79.7420736238
CH -38.4448904753
CH2_1A1 -39.095190866
CH2_3B1 -39.1089765977
CH3 -39.7922649675
CH3Cl -499.9135286
CH4 -40.469987367
CN -92.6431423684
CO -113.228056658
CO2 -188.432963827
CS -436.039109819
Cl -459.987737738
Cl2 -920.051886306
ClF -559.715913182
ClO -535.070487518
F -99.6500234878
F2 -199.351153754
H -0.4992784
H2CO -114.40219221
H2O -76.3569480495
H2O2 -151.414186039
H2S -399.236128027
H3COH -115.611267476
H3CSH -438.504138824
HCN -93.3480127005
HCO -113.751284837
HCl -460.650918233
HF -100.362309323
HOCl -535.733717771
Li -7.4657067383
Li2 -14.9687761095
LiF -107.323954465
LiH -8.0520775296
N -54.5452003408
N2 -109.447866563
N2H4 -111.755682425
NH -55.1707997305
NH2 -55.8225705986
NH3 -56.5005949464
NO -129.78735422
Na -162.132741875
Na2 -324.291395584
NaCl -622.267830408
O -75.0039116772
O2 -150.191410219
OH -75.6653618125
P -341.122871865
P2 -682.414695761
PH2 -342.354213307
PH3 -342.98841241
S -397.959341082
S2 -796.063558057
SO -473.131801771
SO2 -548.3043574
Si -289.231838166
Si2 -578.56898396
Si2H6 -582.275946728
SiH2_1A1 -290.464615732
SiH2_3B1 -290.431264346
SiH3 -291.07706674
SiH4 -291.726759465
SiO -364.513096278

67
Data/data_last/G2_HF_VDZ_PBE_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6547605577
BeH -15.2302732194
C -37.7760168303
C2H2 -77.1787294033
C2H4 -78.4307057106
C2H6 -79.6655535372
CH -38.4057902065
CH2_1A1 -39.0566227747
CH2_3B1 -39.0698803718
CH3 -39.7537805236
CH3Cl -499.545463886
CH4 -40.4318277757
CN -92.5643635285
CO -113.148957319
CO2 -188.314367671
CS -435.678673209
Cl -459.657206597
Cl2 -919.391343812
ClF -559.345955564
ClO -534.699788598
F -99.6098172323
F2 -199.271324995
H -0.4992784
H2CO -114.323740617
H2O -76.316974718
H2O2 -151.333899333
H2S -398.915265261
H3COH -115.533163204
H3CSH -438.144858592
HCN -93.2695486114
HCO -113.672560653
HCl -460.321305003
HF -100.322759692
HOCl -535.363533071
Li -7.4657067383
Li2 -14.9687761095
LiF -107.284561938
LiH -8.0520775296
N -54.5026175119
N2 -109.367957917
N2H4 -111.676596205
NH -55.129813137
NH2 -55.7825628944
NH3 -56.4611468243
NO -129.707110692
Na -162.106156563
Na2 -324.238109239
NaCl -621.911872836
O -74.9622299347
O2 -150.110590189
OH -75.6247999985
P -340.808359666
P2 -681.788167548
PH2 -342.041446488
PH3 -342.676304691
S -397.636789837
S2 -795.420472938
SO -472.770338689
SO2 -547.90433762
Si -288.925786061
Si2 -577.958508193
Si2H6 -581.667924045
SiH2_1A1 -290.15956634
SiH2_3B1 -290.126198953
SiH3 -290.772574401
SiH4 -291.422922782
SiO -364.167471788

67
Data/data_last/G2_HF_VTZ_LDA.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6566068819
BeH -15.2364628057
C -37.8211386934
C2H2 -77.2734952087
C2H4 -78.526190418
C2H6 -79.7641170533
CH -38.4524756051
CH2_1A1 -39.1054547849
CH2_3B1 -39.119009304
CH3 -39.8046221017
CH3Cl -499.882600342
CH4 -40.4834064391
CN -92.6609372418
CO -113.257849243
CO2 -188.489212629
CS -435.99906584
Cl -459.944149748
Cl2 -919.975432023
ClF -559.722705438
ClO -535.067725412
F -99.6875685473
F2 -199.433982112
H -0.49980981
H2CO -114.437230077
H2O -76.3945453691
H2O2 -151.479509411
H2S -399.198986819
H3COH -115.655771785
H3CSH -438.475782934
HCN -93.3685562945
HCO -113.784855016
HCl -460.611540612
HF -100.409009377
HOCl -535.729777972
Li -7.4713093384
Li2 -14.9816036961
LiF -107.375814188
LiH -8.0634310249
N -54.5596166993
N2 -109.474210926
N2H4 -111.798373263
NH -55.1890657572
NH2 -55.8447867424
NH3 -56.5264726535
NO -129.826042578
Na -162.104759098
Na2 -324.236980638
NaCl -622.201489356
O -75.0301778277
O2 -150.246415875
OH -75.6974324991
P -341.067286237
P2 -682.313358692
PH2 -342.306496773
PH3 -342.943047117
S -397.91381629
S2 -795.987561808
SO -473.131253102
SO2 -548.353747729
Si -289.168586944
Si2 -578.449635327
Si2H6 -582.171290876
SiH2_1A1 -290.408443669
SiH2_3B1 -290.374690481
SiH3 -291.023266535
SiH4 -291.675110293
SiO -364.493927957

67
Data/data_last/G2_HF_VTZ_LDA_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6566068819
BeH -15.2364628057
C -37.7897441527
C2H2 -77.2183394824
C2H4 -78.471504315
C2H6 -79.7103042461
CH -38.4229370996
CH2_1A1 -39.0770591985
CH2_3B1 -39.0907260226
CH3 -39.7772016332
CH3Cl -499.619183077
CH4 -40.4566239573
CN -92.6022414518
CO -113.198844882
CO2 -188.402314456
CS -435.733761356
Cl -459.706761935
Cl2 -919.50234214
ClF -559.455898152
ClO -534.800701598
F -99.656865927
F2 -199.373333272
H -0.49980981
H2CO -114.380168661
H2O -76.3650764733
H2O2 -151.42000264
H2S -398.964230042
H3COH -115.599316376
H3CSH -438.213877426
HCN -93.3116900701
HCO -113.726814387
HCl -460.375258436
HF -100.379092995
HOCl -535.4634564
Li -7.4713093384
Li2 -14.9816036961
LiF -107.345797221
LiH -8.0634310249
N -54.5281288942
N2 -109.415683502
N2H4 -111.741123973
NH -55.1588957023
NH2 -55.8156038179
NH3 -56.4982078656
NO -129.766516468
Na -162.067943963
Na2 -324.163344912
NaCl -621.928394184
O -74.9989334647
O2 -150.18608751
OH -75.6672129346
P -340.833195887
P2 -681.849100706
PH2 -342.07518142
PH3 -342.713125538
S -397.676434119
S2 -795.515612167
SO -472.865023716
SO2 -548.059380598
Si -288.940876743
Si2 -577.996608911
Si2H6 -581.725831354
SiH2_1A1 -290.182988451
SiH2_3B1 -290.149190673
SiH3 -290.799171598
SiH4 -291.452487909
SiO -364.237369682

67
Data/data_last/G2_HF_VTZ_PBE.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6563385787
BeH -15.2362787372
C -37.8221890382
C2H2 -77.2771610743
C2H4 -78.529464852
C2H6 -79.7669857283
CH -38.4539578622
CH2_1A1 -39.107021202
CH2_3B1 -39.1203391535
CH3 -39.8059006355
CH3Cl -499.951784389
CH4 -40.484596743
CN -92.6665151676
CO -113.26622533
CO2 -188.503818427
CS -436.063208817
Cl -460.011354965
Cl2 -920.110817016
ClF -559.799238803
ClO -535.140916939
F -99.6957824997
F2 -199.4514394
H -0.49980981
H2CO -114.445001401
H2O -76.4001139437
H2O2 -151.490770546
H2S -399.260638172
H3COH -115.662977872
H3CSH -438.539031788
HCN -93.3743034266
HCO -113.792640298
HCl -460.679046846
HF -100.417783428
HOCl -535.803090684
Li -7.469927089
Li2 -14.9787374974
LiF -107.382708505
LiH -8.0618338064
N -54.5615786814
N2 -109.481934783
N2H4 -111.805023156
NH -55.1916679511
NH2 -55.8477498644
NH3 -56.5295952951
NO -129.8354185
Na -162.138980707
Na2 -324.305758253
NaCl -622.302681941
O -75.0346863727
O2 -150.257211855
OH -75.702606031
P -341.123323842
P2 -682.426719839
PH2 -342.362841467
PH3 -342.999500313
S -397.974918846
S2 -796.11104887
SO -473.198533019
SO2 -548.428021035
Si -289.219370343
Si2 -578.55106368
Si2H6 -582.273361844
SiH2_1A1 -290.459375604
SiH2_3B1 -290.425667827
SiH3 -291.074303227
SiH4 -291.726100458
SiO -364.550675051

67
Data/data_last/G2_HF_VTZ_PBE_valence.dat Normal file
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@ -0,0 +1,67 @@
Be -14.6563385787
BeH -15.2362787372
C -37.7875071803
C2H2 -77.2151661965
C2H4 -78.4679921003
C2H6 -79.7064122432
CH -38.4209087511
CH2_1A1 -39.0751269084
CH2_3B1 -39.0886093066
CH3 -39.7751344087
CH3Cl -499.612966797
CH4 -40.4545178978
CN -92.5991756451
CO -113.196939376
CO2 -188.399837968
CS -435.728716073
Cl -459.702042082
Cl2 -919.493628892
ClF -559.452269703
ClO -534.795296371
F -99.6570772814
F2 -199.37477024
H -0.49980981
H2CO -114.377820153
H2O -76.3640032409
H2O2 -151.418039141
H2S -398.960017321
H3COH -115.596526177
H3CSH -438.207881302
HCN -93.3087266628
HCO -113.72444249
HCl -460.370801728
HF -100.379795125
HOCl -535.458110893
Li -7.469927089
Li2 -14.9787374974
LiF -107.344683046
LiH -8.0618338064
N -54.5250868154
N2 -109.413063979
N2H4 -111.737429395
NH -55.1563462738
NH2 -55.8133923333
NH3 -56.4961864691
NO -129.764110837
Na -162.111765108
Na2 -324.251061049
NaCl -621.967468192
O -74.9969127831
O2 -150.183596629
OH -75.6657791844
P -340.829813186
P2 -681.84316724
PH2 -342.071728617
PH3 -342.709597814
S -397.671998727
S2 -795.508161612
SO -472.860281076
SO2 -548.054826534
Si -288.938672912
Si2 -577.99195825
Si2H6 -581.720555829
SiH2_1A1 -290.180481412
SiH2_3B1 -290.146794442
SiH3 -290.796569189
SiH4 -291.449730617
SiO -364.234121694

8
Data/data_last/data.py
View File

@ -8,7 +8,7 @@ hf_lda = []
val_lda = [] val_lda = []
filepath = 'G2_cc-pVTZ.dat' filepath = 'G2_cc-pVDZ.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_VTZ' filepath = 'data_HF_HF_PBE_VDZ'
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_VTZ_pbe.dat","w+") file_PBE = open("G2_HF_VDZ_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_VTZ_pbe_valence.dat","w+") file_PBE_val = open("G2_HF_VDZ_PBE_valence.dat","w+")
count=0 count=0
for e in ev: for e in ev:
if (count==1): if (count==1):

67
Data/data_last/data_HF_HF_LDA_VDZ Normal file
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@ -0,0 +1,67 @@
Be -0.0411296147 -0.0411296147
BeH -0.0451441252 -0.0451441252
C -0.0596400948 -0.0196079154
C2H2 -0.1447817337 -0.0671835859
C2H4 -0.1515731844 -0.0740277957
C2H6 -0.1595428512 -0.0822919151
CH -0.0671160495 -0.0278543747
CH2_1A1 -0.0735597279 -0.0347291731
CH2_3B1 -0.0696339082 -0.0303499043
CH3 -0.0772677086 -0.0385113241
CH3Cl -0.4080288503 -0.1080627995
CH4 -0.0830680154 -0.0446146350
CN -0.1479302840 -0.0691596707
CO -0.1654829576 -0.0867147426
CO2 -0.2672658812 -0.1494668260
CS -0.3749338690 -0.0763549649
Cl -0.3251401441 -0.0631178611
Cl2 -0.6572320559 -0.1340710294
ClF -0.4442213800 -0.1433467794
ClO -0.4251254480 -0.1239451528
F -0.1125623911 -0.0729429093
F2 -0.2300211428 -0.1511956359
H -0.0000000000 -0.0000000000
H2CO -0.1747753150 -0.0965268201
H2O -0.1083988800 -0.0688282490
H2O2 -0.2069328805 -0.1277492915
H2S -0.3142377199 -0.0556857074
H3COH -0.1840452661 -0.1059341970
H3CSH -0.3917753109 -0.0943363086
HCN -0.1544689864 -0.0762035512
HCO -0.1692308981 -0.0906859995
HCl -0.3310620982 -0.0700176696
HF -0.1214944464 -0.0820279678
HOCl -0.4319445784 -0.1309667129
Li -0.0364597210 -0.0364597210
Li2 -0.0747509926 -0.0747509926
LiF -0.1607048997 -0.1212934581
LiH -0.0419158010 -0.0419158010
N -0.0701772296 -0.0291411763
N2 -0.1639810932 -0.0849527206
N2H4 -0.1829082477 -0.1042417610
NH -0.0799415810 -0.0398959563
NH2 -0.0882673004 -0.0487779019
NH3 -0.0952998140 -0.0561002845
NO -0.1782463527 -0.0990231806
Na -0.2474187269 -0.2099730117
Na2 -0.4956378399 -0.4207270895
NaCl -0.5829837698 -0.2842777447
O -0.0913871825 -0.0510726535
O2 -0.1924176938 -0.1129136546
OH -0.1006544432 -0.0608649486
P -0.2820743418 -0.0228206845
P2 -0.5839018172 -0.0688786742
PH2 -0.2943332032 -0.0374066483
PH3 -0.2988649082 -0.0428681787
S -0.3030748271 -0.0423700900
S2 -0.6162627517 -0.0966613585
SO -0.4046869780 -0.1055953787
SO2 -0.5089885605 -0.1720725756
Si -0.2715108970 -0.0146889095
Si2 -0.5496120428 -0.0378535745
Si2H6 -0.5729572730 -0.0652514765
SiH2_1A1 -0.2813156033 -0.0262121690
SiH2_3B1 -0.2779177055 -0.0224106797
SiH3 -0.2835624081 -0.0290088942
SiH4 -0.2881695092 -0.0344954204
SiO -0.3779451953 -0.0829390482

67
Data/data_last/data_HF_HF_LDA_VTZ Normal file
View File

@ -0,0 +1,67 @@
Be -0.0327989619 -0.0327989619
BeH -0.0333783957 -0.0333783957
C -0.0401180934 -0.0087235527
C2H2 -0.0846600287 -0.0295043024
C2H4 -0.0861107480 -0.0314246450
C2H6 -0.0878140133 -0.0340012061
CH -0.0414471551 -0.0119086496
CH2_1A1 -0.0429131749 -0.0145175885
CH2_3B1 -0.0407807740 -0.0124974926
CH3 -0.0431055217 -0.0156850532
CH3Cl -0.3169313421 -0.0535140766
CH4 -0.0447724991 -0.0179900173
CN -0.0910069418 -0.0323111518
CO -0.1011784933 -0.0421741323
CO2 -0.1600577487 -0.0731595759
CS -0.3042591496 -0.0389546663
Cl -0.2716002782 -0.0342124646
Cl2 -0.5462128532 -0.0731229695
ClF -0.3415498277 -0.0747425420
ClO -0.3315172423 -0.0644934280
F -0.0670869373 -0.0363843170
F2 -0.1364016324 -0.0757527924
H -0.0000000000 -0.0000000000
H2CO -0.1022869366 -0.0452255209
H2O -0.0619024891 -0.0324335933
H2O2 -0.1209106213 -0.0614038500
H2S -0.2624838289 -0.0277270525
H3COH -0.1046444850 -0.0481890763
H3CSH -0.3063300237 -0.0444245162
HCN -0.0919635545 -0.0350973301
HCO -0.1010735656 -0.0430329374
HCl -0.2732711119 -0.0369889356
HF -0.0702796165 -0.0403632348
HOCl -0.3335305520 -0.0672089798
Li -0.0252407584 -0.0252407584
Li2 -0.0505295661 -0.0505295661
LiF -0.0971350781 -0.0671181109
LiH -0.0267162649 -0.0267162649
N -0.0449296693 -0.0134418642
N2 -0.0988142858 -0.0402868619
N2H4 -0.1038488726 -0.0465995831
NH -0.0480174972 -0.0178474423
NH2 -0.0506900724 -0.0215071479
NH3 -0.0527514535 -0.0244866656
NO -0.1075285481 -0.0480024383
Na -0.2349287583 -0.1981136234
Na2 -0.4678543081 -0.3942185821
NaCl -0.5102263459 -0.2371311744
O -0.0561024777 -0.0248581147
O2 -0.1157735154 -0.0554451505
OH -0.0592968291 -0.0290772646
P -0.2454871271 -0.0113967772
P2 -0.4998436517 -0.0355856657
PH2 -0.2487105327 -0.0173951800
PH3 -0.2494563467 -0.0195347680
S -0.2596834600 -0.0223012892
S2 -0.5237708179 -0.0518211770
SO -0.3200265219 -0.0537971355
SO2 -0.3812243689 -0.0868572380
Si -0.2347189538 -0.0070087534
Si2 -0.4711971670 -0.0181707515
Si2H6 -0.4737896657 -0.0283301441
SiH2_1A1 -0.2368158292 -0.0113606111
SiH2_3B1 -0.2350389112 -0.0095391033
SiH3 -0.2362511246 -0.0121561884
SiH4 -0.2369239829 -0.0143015987
SiO -0.2975792672 -0.0410209920

67
Data/data_last/data_HF_HF_PBE_VDZ Normal file
View File

@ -0,0 +1,67 @@
Be -0.0373495477 -0.0373495477
BeH -0.0410398794 -0.0410398794
C -0.0555290731 -0.0155156903
C2H2 -0.1447925245 -0.0677826033
C2H4 -0.1510349742 -0.0742058006
C2H6 -0.1585919238 -0.0820718372
CH -0.0646399153 -0.0255396465
CH2_1A1 -0.0722619060 -0.0336938147
CH2_3B1 -0.0670491377 -0.0279529118
CH3 -0.0759321275 -0.0374476836
CH3Cl -0.4726096803 -0.1045449663
CH4 -0.0824324070 -0.0442728157
CN -0.1499744384 -0.0711955985
CO -0.1727132077 -0.0936138688
CO2 -0.2831798269 -0.1645836711
CS -0.4331179893 -0.0726813792
Cl -0.3885209080 -0.0579897673
Cl2 -0.7877610960 -0.1272186024
ClF -0.5214645516 -0.1515069338
ClO -0.4962237979 -0.1255248776
F -0.1223201578 -0.0821139023
F2 -0.2529680136 -0.1731392547
H 0.0000000000 0.0000000000
H2CO -0.1819762603 -0.1035246671
H2O -0.1152974795 -0.0753241480
H2O2 -0.2203586491 -0.1400719432
H2S -0.3719357269 -0.0510729605
H3COH -0.1908266655 -0.1127223940
H3CSH -0.4493149640 -0.0900347318
HCN -0.1578508105 -0.0793867214
HCO -0.1756429568 -0.0969187734
HCl -0.3959011132 -0.0662878828
HF -0.1336470934 -0.0940974621
HOCl -0.5040208114 -0.1338361108
Li -0.0330698783 -0.0330698783
Li2 -0.0673834795 -0.0673834795
LiF -0.1679883749 -0.1285958481
LiH -0.0373492696 -0.0373492696
N -0.0668413608 -0.0242585319
N2 -0.1710921935 -0.0911835473
N2H4 -0.1884955750 -0.1094093552
NH -0.0792222505 -0.0382356570
NH2 -0.0895302886 -0.0495225844
NH3 -0.0979281464 -0.0584800243
NO -0.1874468696 -0.1072033417
Na -0.2785333652 -0.2519480532
Na2 -0.5576190538 -0.5043327092
NaCl -0.6776462782 -0.3216887059
O -0.0939427872 -0.0522610447
O2 -0.2036541788 -0.1228341490
OH -0.1056851725 -0.0651233585
P -0.3312195546 -0.0167073565
P2 -0.6884171011 -0.0618888879
PH2 -0.3449220669 -0.0321552477
PH3 -0.3500038198 -0.0378961015
S -0.3584611023 -0.0359098569
S2 -0.7317520168 -0.0886668983
SO -0.4686711709 -0.1072080886
SO2 -0.5837590699 -0.1837392905
Si -0.3163287958 -0.0102766905
Si2 -0.6401656905 -0.0296899227
Si2H6 -0.6648773277 -0.0568546454
SiH2_1A1 -0.3266167424 -0.0215673496
SiH2_3B1 -0.3228937257 -0.0178283326
SiH3 -0.3287847903 -0.0242924512
SiH4 -0.3335155549 -0.0296788715
SiO -0.4312516982 -0.0856272075

67
Data/data_last/data_HF_HF_PBE_VTZ Normal file
View File

@ -0,0 +1,67 @@
Be -0.0325306587 -0.0325306587
BeH -0.0331943272 -0.0331943272
C -0.0411684382 -0.0064865803
C2H2 -0.0883258943 -0.0263310165
C2H4 -0.0893851820 -0.0279124303
C2H6 -0.0906826883 -0.0301092032
CH -0.0429294122 -0.0098803011
CH2_1A1 -0.0444795920 -0.0125852984
CH2_3B1 -0.0421106235 -0.0103807766
CH3 -0.0443840555 -0.0136178287
CH3Cl -0.3861153885 -0.0472977973
CH4 -0.0459628030 -0.0158839578
CN -0.0965848676 -0.0292453451
CO -0.1095545798 -0.0402686262
CO2 -0.1746635470 -0.0706830883
CS -0.3684021270 -0.0339093835
Cl -0.3388054947 -0.0294926118
Cl2 -0.6815978461 -0.0644097217
ClF -0.4180831927 -0.0711140935
ClO -0.4047087690 -0.0590882011
F -0.0753008897 -0.0365956714
F2 -0.1538589196 -0.0771897598
H 0.0000000000 0.0000000000
H2CO -0.1100582609 -0.0428770127
H2O -0.0674710637 -0.0313603609
H2O2 -0.1321717564 -0.0594403513
H2S -0.3241351818 -0.0235143309
H3COH -0.1118505716 -0.0453988774
H3CSH -0.3695788781 -0.0384283919
HCN -0.0977106866 -0.0321339228
HCO -0.1088588483 -0.0406610396
HCl -0.3407773464 -0.0325322285
HF -0.0790536681 -0.0410653645
HOCl -0.4068432644 -0.0618634726
Li -0.0238585090 -0.0238585090
Li2 -0.0476633674 -0.0476633674
LiF -0.1040293945 -0.0660039356
LiH -0.0251190464 -0.0251190464
N -0.0468916514 -0.0103997854
N2 -0.1065381428 -0.0376673385
N2H4 -0.1104987657 -0.0429050052
NH -0.0506196911 -0.0152980138
NH2 -0.0536531944 -0.0192956633
NH3 -0.0558740951 -0.0224652691
NO -0.1169044695 -0.0455968072
Na -0.2691503666 -0.2419347680
Na2 -0.5366319231 -0.4819347194
NaCl -0.6114189314 -0.2762051819
O -0.0606110227 -0.0228374331
O2 -0.1265694953 -0.0529542690
OH -0.0644703610 -0.0276435144
P -0.3015247322 -0.0080140759
P2 -0.6132047990 -0.0296521996
PH2 -0.3050552272 -0.0139423766
PH3 -0.3059095427 -0.0160070444
S -0.3207860165 -0.0178658975
S2 -0.6472578799 -0.0443706224
SO -0.3873064395 -0.0490544964
SO2 -0.4554976752 -0.0823031741
Si -0.2855023530 -0.0048049219
Si2 -0.5726255202 -0.0135200902
Si2H6 -0.5758606343 -0.0230546185
SiH2_1A1 -0.2877477645 -0.0088535721
SiH2_3B1 -0.2860162569 -0.0071428717
SiH3 -0.2872878170 -0.0095537791
SiH4 -0.2879141478 -0.0115443071
SiO -0.3543263607 -0.0377730036

67
Data/data_last/data_HF_pbe_VDZ Normal file
View File

@ -0,0 +1,67 @@
Be -0.0375632495 -0.0375632495
BeH -0.0409372607 -0.0409372607
C -0.0550940193 -0.0150525177
C2H2 -0.1449493476 -0.0679233730
C2H4 -0.1509619815 -0.0740975706
C2H6 -0.1581952248 -0.0816276927
CH -0.0641520415 -0.0250250897
CH2_1A1 -0.0717502421 -0.0331519397
CH2_3B1 -0.0666775865 -0.0275169971
CH3 -0.0755613998 -0.0370344726
CH3Cl -0.4721816776 -0.1040548962
CH4 -0.0822447654 -0.0440564430
CN -0.1501391872 -0.0713643145
CO -0.1724594090 -0.0934168488
CO2 -0.2825988080 -0.1641789784
CS -0.4330187461 -0.0723947023
Cl -0.3883377797 -0.0577822419
Cl2 -0.7877024530 -0.1270718071
ClF -0.5210848927 -0.1511638856
ClO -0.4959915064 -0.1255722952
F -0.1217200491 -0.0814951458
F2 -0.2525192411 -0.1729914085
H 0.0000000000 0.0000000000
H2CO -0.1813994688 -0.1030196397
H2O -0.1148163047 -0.0749031965
H2O2 -0.2196805311 -0.1395758051
H2S -0.3718895269 -0.0509064485
H3COH -0.1901606174 -0.1120814728
H3CSH -0.4489832873 -0.0895885492
HCN -0.1580420791 -0.0796322082
HCO -0.1751029493 -0.0964389942
HCl -0.3958076703 -0.0661360284
HF -0.1330750988 -0.0935688095
HOCl -0.5036160222 -0.1334681484
Li -0.0330685369 -0.0330685369
Li2 -0.0673549393 -0.0673549393
LiF -0.1668460559 -0.1275610052
LiH -0.0372704194 -0.0372704194
N -0.0664494541 -0.0238651103
N2 -0.1716316632 -0.0918534248
N2H4 -0.1879732798 -0.1089345953
NH -0.0785872088 -0.0375697802
NH2 -0.0890366785 -0.0490271768
NH3 -0.0976264663 -0.0582017539
NO -0.1874899416 -0.1074096505
Na -0.2783939699 -0.2518015035
Na2 -0.5572964129 -0.5040072208
NaCl -0.6772307083 -0.3211516782
O -0.0933194322 -0.0516002903
O2 -0.2035534551 -0.1227501334
OH -0.1050780426 -0.0645315244
P -0.3314134595 -0.0168413789
P2 -0.6887353239 -0.0615708729
PH2 -0.3448059749 -0.0318875800
PH3 -0.3500194184 -0.0377397977
S -0.3583765076 -0.0357637876
S2 -0.7321308373 -0.0885545102
SO -0.4686142561 -0.1068978189
SO2 -0.5836866978 -0.1835566231
Si -0.3162038000 -0.0100578722
Si2 -0.6409667588 -0.0299618570
Si2H6 -0.6643562936 -0.0560622651
SiH2_1A1 -0.3265365874 -0.0213686209
SiH2_3B1 -0.3230740811 -0.0178618544
SiH3 -0.3288291740 -0.0241807415
SiH4 -0.3334779740 -0.0294629641
SiO -0.4303008948 -0.0845145603

67
Data/data_last/data_HF_pbe_VTZ Normal file
View File

@ -0,0 +1,67 @@
Be -0.0325670488 -0.0325670488
BeH -0.0331262568 -0.0331262568
C -0.0409978616 -0.0062574496
C2H2 -0.0887381229 -0.0264584955
C2H4 -0.0897441080 -0.0280165951
C2H6 -0.0909767089 -0.0301758827
CH -0.0428296821 -0.0097021713
CH2_1A1 -0.0444554790 -0.0124629373
CH2_3B1 -0.0421361201 -0.0102990284
CH3 -0.0444403928 -0.0135630105
CH3Cl -0.3862077470 -0.0471600758
CH4 -0.0461500441 -0.0159505177
CN -0.0968761850 -0.0292247272
CO -0.1096412151 -0.0401155065
CO2 -0.1747325071 -0.0703950151
CS -0.3686074547 -0.0337496149
Cl -0.3387979986 -0.0293352926
Cl2 -0.6818403371 -0.0643161304
ClF -0.4181303200 -0.0709394564
ClO -0.4046589786 -0.0589413470
F -0.0750066965 -0.0362583736
F2 -0.1537543445 -0.0769768442
H 0.0000000000 0.0000000000
H2CO -0.1101159845 -0.0427002883
H2O -0.0673938582 -0.0312003416
H2O2 -0.1320961005 -0.0591805911
H2S -0.3243586740 -0.0235527322
H3COH -0.1119136343 -0.0452523189
H3CSH -0.3697345595 -0.0383670426
HCN -0.0980958529 -0.0322365046
HCO -0.1088702527 -0.0404213969
HCl -0.3409367869 -0.0325093662
HF -0.0788463498 -0.0408107413
HOCl -0.4068776212 -0.0616942918
Li -0.0237695416 -0.0237695416
Li2 -0.0475126856 -0.0475126856
LiF -0.1035907213 -0.0655155922
LiH -0.0250082992 -0.0250082992
N -0.0467327276 -0.0101774449
N2 -0.1070471897 -0.0378963037
N2H4 -0.1106482528 -0.0428277683
NH -0.0504440068 -0.0150289219
NH2 -0.0536034959 -0.0191423227
NH3 -0.0559669686 -0.0224471915
NO -0.1171072564 -0.0455649826
Na -0.2684565019 -0.2412134483
Na2 -0.5353312513 -0.4806048390
NaCl -0.6108882785 -0.2754377903
O -0.0603057624 -0.0224607672
O2 -0.1266749978 -0.0527843978
OH -0.0642507452 -0.0273471712
P -0.3016699783 -0.0080863128
P2 -0.6137591195 -0.0296450503
PH2 -0.3051899301 -0.0138991695
PH3 -0.3061795183 -0.0160679008
S -0.3207905084 -0.0177586565
S2 -0.6476901375 -0.0442748511
SO -0.3875637479 -0.0488936799
SO2 -0.4559093366 -0.0821912865
Si -0.2854641829 -0.0047182541
Si2 -0.5732567296 -0.0137771402
Si2H6 -0.5759785421 -0.0228501454
SiH2_1A1 -0.2878614911 -0.0088401772
SiH2_3B1 -0.2862943457 -0.0072392376
SiH3 -0.2875187244 -0.0095946017
SiH4 -0.2881122220 -0.0115421131
SiO -0.3541874787 -0.0372919746