added Large_core/vtz
This commit is contained in:
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68
Big_data/Large_core/vtz/data_CC+LDA_ful_vtz
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68
Big_data/Large_core/vtz/data_CC+LDA_ful_vtz
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@ -0,0 +1,68 @@
|
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Be -14.6512259738
|
||||
BeH -15.2290663359
|
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C -37.8207903811
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C2H2 -77.2721155761
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C2H4 -78.5248256147
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C2H6 -79.7622117035
|
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CH -38.451780632
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CH2_1A1 -39.104198016
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CH2_3B1 -39.1185646876
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CH3 -39.8040405376
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CH3Cl -499.88292614
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CH4 -40.4828206856
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CN -92.6584096714
|
||||
CO -113.256690548
|
||||
CO2 -188.48721834
|
||||
CS -435.996921225
|
||||
Cl -459.943357339
|
||||
Cl2 -919.972652236
|
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ClF -559.721291006
|
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ClO -535.065717608
|
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F -99.6873934684
|
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F2 -199.432162449
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H -0.499809811302
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||||
H2CO -114.435972479
|
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H2O -76.3940812551
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H2O2 -151.479460079
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H2S -399.197911401
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H3COH -115.655313879
|
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H3CSH -438.475197052
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HCN -93.3670800323
|
||||
HCO -113.785239158
|
||||
HCl -460.610476174
|
||||
HF -100.408626632
|
||||
HOCl -535.728104344
|
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Li -7.45791961684
|
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Li2 -14.9537246126
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LiF -107.360666674
|
||||
LiH -8.0490385262
|
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Mg -199.885004819
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N -54.5594959435
|
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N2 -109.472676999
|
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N2H4 -111.802491405
|
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NH -55.1885846077
|
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NH2 -55.8442392523
|
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NH3 -56.5259034202
|
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NO -129.824467421
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Na -162.092924698
|
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Na2 -324.209576286
|
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NaCl -622.188636904
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O -75.0299587082
|
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O2 -150.244445013
|
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OH -75.6969456514
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P -341.066439297
|
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P2 -682.306884696
|
||||
PH2 -342.305209251
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||||
PH3 -342.94190673
|
||||
S -397.912946
|
||||
S2 -795.978757629
|
||||
SO -473.129635107
|
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SO2 -548.35196531
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Si -289.167756703
|
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Si2 -578.450188318
|
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Si2H6 -582.168592009
|
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SiH2_1A1 -290.403498381
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SiH2_3B1 -290.370141003
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SiH3 -291.022732851
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SiH4 -291.674285408
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SiO -364.492368332
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68
Big_data/Large_core/vtz/data_CC+LDA_val_vtz
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68
Big_data/Large_core/vtz/data_CC+LDA_val_vtz
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@ -0,0 +1,68 @@
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Be -14.6512259738
|
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BeH -15.2290663359
|
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C -37.7888892892
|
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C2H2 -77.215991845
|
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C2H4 -78.4692337595
|
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C2H6 -79.7074825752
|
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CH -38.421616945
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CH2_1A1 -39.0751920602
|
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CH2_3B1 -39.0898235194
|
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CH3 -39.7761509683
|
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CH3Cl -499.615194937
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CH4 -40.4555721629
|
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CN -92.5984291569
|
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CO -113.19605254
|
||||
CO2 -188.397776804
|
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CS -435.72808035
|
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Cl -459.702093487
|
||||
Cl2 -919.491717035
|
||||
ClF -559.449339944
|
||||
ClO -534.793705129
|
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F -99.6553479281
|
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F2 -199.368893925
|
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H -0.499809811302
|
||||
H2CO -114.377456206
|
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H2O -76.3635997532
|
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H2O2 -151.417907913
|
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H2S -398.960173849
|
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H3COH -115.597455233
|
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H3CSH -438.209981023
|
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HCN -93.3089477974
|
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HCO -113.725596775
|
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HCl -460.370155089
|
||||
HF -100.377402339
|
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HOCl -535.456870137
|
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Li -7.45791961684
|
||||
Li2 -14.9537246126
|
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LiF -107.329354686
|
||||
LiH -8.0490385262
|
||||
Mg -199.843572495
|
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N -54.527140724
|
||||
N2 -109.41257539
|
||||
N2H4 -111.743919669
|
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NH -55.1576150027
|
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NH2 -55.8142825266
|
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NH3 -56.4968990951
|
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NO -129.763141803
|
||||
Na -162.051579627
|
||||
Na2 -324.126929026
|
||||
NaCl -621.906999448
|
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O -74.9976750277
|
||||
O2 -150.182069721
|
||||
OH -75.6656816882
|
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P -340.83098913
|
||||
P2 -681.839013734
|
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PH2 -342.072103069
|
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PH3 -342.710088288
|
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S -397.672990012
|
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S2 -795.501286669
|
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SO -472.85967907
|
||||
SO2 -548.052914466
|
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Si -288.939308181
|
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Si2 -577.995290413
|
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Si2H6 -581.720537864
|
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SiH2_1A1 -290.179395481
|
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SiH2_3B1 -290.146351124
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SiH3 -290.797483785
|
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SiH4 -291.450471459
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SiO -364.233727059
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68
Big_data/Large_core/vtz/data_CC+PBE_ful_vtz
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68
Big_data/Large_core/vtz/data_CC+PBE_ful_vtz
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@ -0,0 +1,68 @@
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Be -14.6509576709
|
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BeH -15.2288807744
|
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C -37.8218407258
|
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C2H2 -77.275798016
|
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C2H4 -78.5281206547
|
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C2H6 -79.7650862191
|
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CH -38.453250751
|
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CH2_1A1 -39.1057598412
|
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CH2_3B1 -39.1198997069
|
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CH3 -39.8053175202
|
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CH3Cl -499.952085882
|
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CH4 -40.4840072542
|
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CN -92.664004685
|
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CO -113.265044948
|
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CO2 -188.501814572
|
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CS -436.061032191
|
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Cl -460.010562556
|
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Cl2 -920.107950823
|
||||
ClF -559.797782226
|
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ClO -535.138829715
|
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F -99.6956074208
|
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F2 -199.449692548
|
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H -0.499809811302
|
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H2CO -114.443772485
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H2O -76.3996349233
|
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H2O2 -151.490701544
|
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H2S -399.259519992
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H3COH -115.662539382
|
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H3CSH -438.538417216
|
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HCN -93.3728548349
|
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HCO -113.79314435
|
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HCl -460.677969452
|
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HF -100.417393963
|
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HOCl -535.801363051
|
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Li -7.45653736744
|
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Li2 -14.9508395872
|
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LiF -107.367561603
|
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LiH -8.0474352817
|
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Mg -199.925546643
|
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N -54.5614579259
|
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N2 -109.480389512
|
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N2H4 -111.80913686
|
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NH -55.1911727085
|
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NH2 -55.847184757
|
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NH3 -56.5290167626
|
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NO -129.833839957
|
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Na -162.127146306
|
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Na2 -324.278381368
|
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NaCl -622.289829603
|
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O -75.0344672523
|
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O2 -150.255248645
|
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OH -75.7021061235
|
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P -341.122476902
|
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P2 -682.420236206
|
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PH2 -342.361556028
|
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PH3 -342.998357335
|
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S -397.974048557
|
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S2 -796.102138297
|
||||
SO -473.196832226
|
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SO2 -548.426113136
|
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Si -289.218540101
|
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Si2 -578.552023372
|
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Si2H6 -582.27054397
|
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SiH2_1A1 -290.455099302
|
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SiH2_3B1 -290.421735329
|
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SiH3 -291.073722678
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SiH4 -291.725266201
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SiO -364.54910085
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68
Big_data/Large_core/vtz/data_CC+PBE_val_vtz
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68
Big_data/Large_core/vtz/data_CC+PBE_val_vtz
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@ -0,0 +1,68 @@
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Be -14.6509576709
|
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BeH -15.2288807744
|
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C -37.7871657685
|
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C2H2 -77.2133682863
|
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C2H4 -78.4662376589
|
||||
C2H6 -79.7040295728
|
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CH -38.4200317979
|
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CH2_1A1 -39.0735934937
|
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CH2_3B1 -39.0880341341
|
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CH3 -39.7743452205
|
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CH3Cl -499.611004262
|
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CH4 -40.4536787137
|
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CN -92.5961609393
|
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CO -113.194886501
|
||||
CO2 -188.396228698
|
||||
CS -435.72464767
|
||||
Cl -459.699260856
|
||||
Cl2 -919.486768636
|
||||
ClF -559.447874379
|
||||
ClO -534.790570707
|
||||
F -99.655846035
|
||||
F2 -199.370844214
|
||||
H -0.499809811302
|
||||
H2CO -114.375705682
|
||||
H2O -76.3627943382
|
||||
H2O2 -151.416594423
|
||||
H2S -398.957287958
|
||||
H3COH -115.595169358
|
||||
H3CSH -438.205554444
|
||||
HCN -93.3066885007
|
||||
HCO -113.723964507
|
||||
HCl -460.36748364
|
||||
HF -100.378244319
|
||||
HOCl -535.453744815
|
||||
Li -7.45653736744
|
||||
Li2 -14.9508395872
|
||||
LiF -107.32837783
|
||||
LiH -8.0474352817
|
||||
Mg -199.89549454
|
||||
N -54.5247953983
|
||||
N2 -109.410798056
|
||||
N2H4 -111.740843972
|
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NH -55.1556004325
|
||||
NH2 -55.8124716415
|
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NH3 -56.4951553971
|
||||
NO -129.761569182
|
||||
Na -162.097425058
|
||||
Na2 -324.218602619
|
||||
NaCl -621.949679238
|
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O -74.9962083081
|
||||
O2 -150.180471415
|
||||
OH -75.6646482093
|
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P -340.828435149
|
||||
P2 -681.834831794
|
||||
PH2 -342.069521909
|
||||
PH3 -342.707442804
|
||||
S -397.669917591
|
||||
S2 -795.496119447
|
||||
SO -472.856431427
|
||||
SO2 -548.050155508
|
||||
Si -288.937597939
|
||||
Si2 -577.991999252
|
||||
Si2H6 -581.71636488
|
||||
SiH2_1A1 -290.177781503
|
||||
SiH2_3B1 -290.144712424
|
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SiH3 -290.795429838
|
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SiH4 -291.44825893
|
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SiO -364.231443471
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68
Big_data/Large_core/vtz/data_CC_vtz
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68
Big_data/Large_core/vtz/data_CC_vtz
Normal file
@ -0,0 +1,68 @@
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Be -14.618427014
|
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BeH -15.195686182
|
||||
C -37.780672288
|
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C2H2 -77.187424777
|
||||
C2H4 -78.438651809
|
||||
C2H6 -79.674403076
|
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CH -38.410308029
|
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CH2_1A1 -39.061274557
|
||||
CH2_3B1 -39.077790529
|
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CH3 -39.760940464
|
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CH3Cl -499.56590421
|
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CH4 -40.43807905
|
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CN -92.56738168
|
||||
CO -113.15552855
|
||||
CO2 -188.32717173
|
||||
CS -435.69269106
|
||||
Cl -459.67175706
|
||||
Cl2 -919.42662216
|
||||
ClF -559.37982069
|
||||
ClO -534.73433032
|
||||
F -99.620306531
|
||||
F2 -199.29566025
|
||||
H -0.499809811302
|
||||
H2CO -114.33367415
|
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H2O -76.33220144
|
||||
H2O2 -151.35850867
|
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H2S -398.93538128
|
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H3COH -115.5507083
|
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H3CSH -438.16891028
|
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HCN -93.275068419
|
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HCO -113.6840405
|
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HCl -460.33719189
|
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HF -100.33835076
|
||||
HOCl -535.39466875
|
||||
Li -7.43267885824
|
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Li2 -14.903171909
|
||||
LiF -107.26353496
|
||||
LiH -8.0223156578
|
||||
Mg -199.64707698
|
||||
N -54.514566274
|
||||
N2 -109.37387164
|
||||
N2H4 -111.69862476
|
||||
NH -55.140575957
|
||||
NH2 -55.793569123
|
||||
NH3 -56.473175905
|
||||
NO -129.71694091
|
||||
Na -161.857995939
|
||||
Na2 -323.74184885
|
||||
NaCl -621.67841032
|
||||
O -74.973856232
|
||||
O2 -150.12866633
|
||||
OH -75.637659905
|
||||
P -340.82095217
|
||||
P2 -681.807061
|
||||
PH2 -342.05649591
|
||||
PH3 -342.69244896
|
||||
S -397.65326254
|
||||
S2 -795.45520243
|
||||
SO -472.80969666
|
||||
SO2 -547.97085254
|
||||
Si -288.93303775
|
||||
Si2 -577.97799428
|
||||
Si2H6 -581.69482092
|
||||
SiH2_1A1 -290.17069717
|
||||
SiH2_3B1 -290.13876207
|
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SiH3 -290.78647253
|
||||
SiH4 -291.43734995
|
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SiO -364.19480876
|
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68
Big_data/Large_core/vtz/data_CC_vtz_g09
Normal file
68
Big_data/Large_core/vtz/data_CC_vtz_g09
Normal file
@ -0,0 +1,68 @@
|
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Be -0.14618427014D+02
|
||||
BeH -0.15195686182D+02
|
||||
C -0.37780672288D+02
|
||||
C2H2 -0.77187424777D+02
|
||||
C2H4 -0.78438651809D+02
|
||||
C2H6 -0.79674403076D+02
|
||||
CH -0.38410308029D+02
|
||||
CH2_1A1 -0.39061274557D+02
|
||||
CH2_3B1 -0.39077790529D+02
|
||||
CH3 -0.39760940464D+02
|
||||
CH3Cl -0.49956590421D+03
|
||||
CH4 -0.40438079050D+02
|
||||
CN -0.92567381680D+02
|
||||
CO -0.11315552855D+03
|
||||
CO2 -0.18832717173D+03
|
||||
CS -0.43569269106D+03
|
||||
Cl -0.45967175706D+03
|
||||
Cl2 -0.91942662216D+03
|
||||
ClF -0.55937982069D+03
|
||||
ClO -0.53473433032D+03
|
||||
F -0.99620306531D+02
|
||||
F2 -0.19929566025D+03
|
||||
H -0.499809811302
|
||||
H2CO -0.11433367415D+03
|
||||
H2O -0.76332201440D+02
|
||||
H2O2 -0.15135850867D+03
|
||||
H2S -0.39893538128D+03
|
||||
H3COH -0.11555070830D+03
|
||||
H3CSH -0.43816891028D+03
|
||||
HCN -0.93275068419D+02
|
||||
HCO -0.11368404050D+03
|
||||
HCl -0.46033719189D+03
|
||||
HF -0.10033835076D+03
|
||||
HOCl -0.53539466875D+03
|
||||
Li -7.43267885824
|
||||
Li2 -0.14903171909D+02
|
||||
LiF -0.10726353496D+03
|
||||
LiH -0.80223156578D+01
|
||||
Mg -0.19964707698D+03
|
||||
N -0.54514566274D+02
|
||||
N2 -0.10937387164D+03
|
||||
N2H4 -0.11169862476D+03
|
||||
NH -0.55140575957D+02
|
||||
NH2 -0.55793569123D+02
|
||||
NH3 -0.56473175905D+02
|
||||
NO -0.12971694091D+03
|
||||
Na -161.857995939
|
||||
Na2 -0.32374184885D+03
|
||||
NaCl -0.62167841032D+03
|
||||
O -0.74973856232D+02
|
||||
O2 -0.15012866633D+03
|
||||
OH -0.75637659905D+02
|
||||
P -0.34082095217D+03
|
||||
P2 -0.68180706100D+03
|
||||
PH2 -0.34205649591D+03
|
||||
PH3 -0.34269244896D+03
|
||||
S -0.39765326254D+03
|
||||
S2 -0.79545520243D+03
|
||||
SO -0.47280969666D+03
|
||||
SO2 -0.54797085254D+03
|
||||
Si -0.28893303775D+03
|
||||
Si2 -0.57797799428D+03
|
||||
Si2H6 -0.58169482092D+03
|
||||
SiH2_1A1 -0.29017069717D+03
|
||||
SiH2_3B1 -0.29013876207D+03
|
||||
SiH3 -0.29078647253D+03
|
||||
SiH4 -0.29143734995D+03
|
||||
SiO -0.36419480876D+03
|
||||
68
Big_data/Large_core/vtz/data_HF_vtz_g09
Normal file
68
Big_data/Large_core/vtz/data_HF_vtz_g09
Normal file
@ -0,0 +1,68 @@
|
||||
Be -14.5728734683
|
||||
BeH -15.1520634336
|
||||
C -37.6867080510
|
||||
C2H2 -76.8497451593
|
||||
C2H4 -78.0637981585
|
||||
C2H6 -79.2595545398
|
||||
CH -38.2766759531
|
||||
CH2_1A1 -38.8917442758
|
||||
CH2_3B1 -38.9320398031
|
||||
CH3 -39.5728452023
|
||||
CH3Cl -499.147538456
|
||||
CH4 -40.2132149128
|
||||
CN -92.2179193957
|
||||
CO -112.780014938
|
||||
CO2 -187.706597478
|
||||
CS -435.352385868
|
||||
Cl -459.479836512
|
||||
Cl2 -918.998334741
|
||||
ClF -558.900122361
|
||||
ClO -534.296487509
|
||||
F -99.4009352589
|
||||
F2 -198.754873468
|
||||
H -0.499809811302
|
||||
H2CO -113.911797007
|
||||
H2O -76.0567455313
|
||||
H2O2 -150.836094251
|
||||
H2S -398.712782062
|
||||
H3COH -115.088921072
|
||||
H3CSH -437.756243637
|
||||
HCN -92.9082451344
|
||||
HCO -113.286702635
|
||||
HCl -460.106681304
|
||||
HF -100.057890899
|
||||
HOCl -534.918793658
|
||||
Li -7.43267885824
|
||||
Li2 -14.8715841772
|
||||
LiF -106.980120380
|
||||
LiH -7.98664775728
|
||||
Mg -199.613347406
|
||||
N -54.3973578376
|
||||
N2 -108.983253708
|
||||
N2H4 -111.223609225
|
||||
NH -54.9732793879
|
||||
NH2 -55.5806435313
|
||||
NH3 -56.2173595670
|
||||
NO -129.288918187
|
||||
Na -161.857995939
|
||||
Na2 -323.714559865
|
||||
NaCl -621.453539083
|
||||
O -74.8056444139
|
||||
O2 -149.652797894
|
||||
OH -75.4141840338
|
||||
P -340.715983797
|
||||
P2 -681.489576996
|
||||
PH2 -341.881329608
|
||||
PH3 -342.487162587
|
||||
S -397.503612308
|
||||
S2 -795.081006697
|
||||
SO -472.384509583
|
||||
SO2 -547.285618713
|
||||
Si -288.852151488
|
||||
Si2 -577.773725037
|
||||
Si2H6 -581.370850734
|
||||
SiH2_1A1 -290.030181359
|
||||
SiH2_3B1 -290.021645441
|
||||
SiH3 -290.638696702
|
||||
SiH4 -291.260546456
|
||||
SiO -363.838708411
|
||||
68
Big_data/Large_core/vtz/data_LDA_vtz
Normal file
68
Big_data/Large_core/vtz/data_LDA_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0327989598 -0.0327989598
|
||||
BeH -0.0333801539 -0.0333801539
|
||||
C -0.0401180931 -0.0082170012
|
||||
C2H2 -0.0846907991 -0.0285670680
|
||||
C2H4 -0.0861738057 -0.0305819505
|
||||
C2H6 -0.0878086275 -0.0330794992
|
||||
CH -0.0414726030 -0.0113089160
|
||||
CH2_1A1 -0.0429234590 -0.0139175032
|
||||
CH2_3B1 -0.0407741586 -0.0120329904
|
||||
CH3 -0.0431000736 -0.0152105043
|
||||
CH3Cl -0.3170219303 -0.0492907271
|
||||
CH4 -0.0447416356 -0.0174931129
|
||||
CN -0.0910279914 -0.0310474769
|
||||
CO -0.1011619981 -0.0405239904
|
||||
CO2 -0.1600466096 -0.0706050744
|
||||
CS -0.3042301655 -0.0353892900
|
||||
Cl -0.2716002787 -0.0303364272
|
||||
Cl2 -0.5460300760 -0.0650948749
|
||||
ClF -0.3414703156 -0.0695192538
|
||||
ClO -0.3313872875 -0.0593748094
|
||||
F -0.0670869374 -0.0350413971
|
||||
F2 -0.1365021988 -0.0732336749
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1022983288 -0.0437820557
|
||||
H2O -0.0618798151 -0.0313983132
|
||||
H2O2 -0.1209514091 -0.0593992429
|
||||
H2S -0.2625301206 -0.0247925688
|
||||
H3COH -0.1046055790 -0.0467469333
|
||||
H3CSH -0.3062867717 -0.0410707426
|
||||
HCN -0.0920116133 -0.0338793784
|
||||
HCO -0.1011986577 -0.0415562746
|
||||
HCl -0.2732842838 -0.0329631992
|
||||
HF -0.0702758722 -0.0390515788
|
||||
HOCl -0.3334355943 -0.0622013870
|
||||
Li -0.0252407586 -0.0252407586
|
||||
Li2 -0.0505527036 -0.0505527036
|
||||
LiF -0.0971317138 -0.0658197256
|
||||
LiH -0.0267228684 -0.0267228684
|
||||
Mg -0.2379278391 -0.1964955151
|
||||
N -0.0449296695 -0.0125744500
|
||||
N2 -0.0988053590 -0.0387037497
|
||||
N2H4 -0.1038666453 -0.0452949086
|
||||
NH -0.0480086507 -0.0170390457
|
||||
NH2 -0.0506701293 -0.0207134036
|
||||
NH3 -0.0527275152 -0.0237231901
|
||||
NO -0.1075265106 -0.0462008929
|
||||
Na -0.2349287586 -0.1935836879
|
||||
Na2 -0.4677274364 -0.3850801760
|
||||
NaCl -0.5102265837 -0.2285891276
|
||||
O -0.0561024762 -0.0238187957
|
||||
O2 -0.1157786835 -0.0534033907
|
||||
OH -0.0592857464 -0.0280217832
|
||||
P -0.2454871270 -0.0100369599
|
||||
P2 -0.4998236961 -0.0319527336
|
||||
PH2 -0.2487133414 -0.0156071588
|
||||
PH3 -0.2494577700 -0.0176393280
|
||||
S -0.2596834599 -0.0197274715
|
||||
S2 -0.5235551985 -0.0460842388
|
||||
SO -0.3199384469 -0.0499824101
|
||||
SO2 -0.3811127705 -0.0820619255
|
||||
Si -0.2347189528 -0.0062704310
|
||||
Si2 -0.4721940381 -0.0172961327
|
||||
Si2H6 -0.4737710886 -0.0257169440
|
||||
SiH2_1A1 -0.2328012114 -0.0086983106
|
||||
SiH2_3B1 -0.2313789330 -0.0075890537
|
||||
SiH3 -0.2362603214 -0.0110112545
|
||||
SiH4 -0.2369354578 -0.0131215091
|
||||
SiO -0.2975595719 -0.0389182995
|
||||
68
Big_data/Large_core/vtz/data_PBE_vtz
Normal file
68
Big_data/Large_core/vtz/data_PBE_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0325306569 -0.0325306569
|
||||
BeH -0.0331945924 -0.0331945924
|
||||
C -0.0411684378 -0.0064934805
|
||||
C2H2 -0.0883732390 -0.0259435093
|
||||
C2H4 -0.0894688457 -0.0275858499
|
||||
C2H6 -0.0906831431 -0.0296264968
|
||||
CH -0.0429427220 -0.0097237689
|
||||
CH2_1A1 -0.0444852842 -0.0123189367
|
||||
CH2_3B1 -0.0421091779 -0.0102436051
|
||||
CH3 -0.0443770562 -0.0134047565
|
||||
CH3Cl -0.3861816724 -0.0451000521
|
||||
CH4 -0.0459282042 -0.0155996637
|
||||
CN -0.0966230050 -0.0287792593
|
||||
CO -0.1095163979 -0.0393579515
|
||||
CO2 -0.1746428416 -0.0690569677
|
||||
CS -0.3683411313 -0.0319566099
|
||||
Cl -0.3388054959 -0.0275037956
|
||||
Cl2 -0.6813286632 -0.0601464762
|
||||
ClF -0.4179615358 -0.0680536891
|
||||
ClO -0.4044993952 -0.0562403873
|
||||
F -0.0753008898 -0.0355395040
|
||||
F2 -0.1540322978 -0.0751839636
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1100983348 -0.0420315324
|
||||
H2O -0.0674334833 -0.0305928982
|
||||
H2O2 -0.1321928738 -0.0580857532
|
||||
H2S -0.3241387118 -0.0219066781
|
||||
H3COH -0.1118310819 -0.0444610579
|
||||
H3CSH -0.3695069357 -0.0366441645
|
||||
HCN -0.0977864159 -0.0316200817
|
||||
HCO -0.1091038503 -0.0399240074
|
||||
HCl -0.3407775618 -0.0302917498
|
||||
HF -0.0790432028 -0.0398935587
|
||||
HOCl -0.4066943011 -0.0590760649
|
||||
Li -0.0238585092 -0.0238585092
|
||||
Li2 -0.0476676782 -0.0476676782
|
||||
LiF -0.1040266425 -0.0648428704
|
||||
LiH -0.0251196239 -0.0251196239
|
||||
Mg -0.2784696629 -0.2484175599
|
||||
N -0.0468916519 -0.0102291243
|
||||
N2 -0.1065178723 -0.0369264156
|
||||
N2H4 -0.1105120995 -0.0422192119
|
||||
NH -0.0505967515 -0.0150244755
|
||||
NH2 -0.0536156340 -0.0189025185
|
||||
NH3 -0.0558408576 -0.0219794921
|
||||
NO -0.1168990468 -0.0446282721
|
||||
Na -0.2691503667 -0.2394291191
|
||||
Na2 -0.5365325185 -0.4767537691
|
||||
NaCl -0.6114192833 -0.2712689181
|
||||
O -0.0606110203 -0.0223520761
|
||||
O2 -0.1265823150 -0.0518050854
|
||||
OH -0.0644462185 -0.0269883043
|
||||
P -0.3015247321 -0.0074829792
|
||||
P2 -0.6131752059 -0.0277707943
|
||||
PH2 -0.3050601181 -0.0130259989
|
||||
PH3 -0.3059083753 -0.0149938440
|
||||
S -0.3207860166 -0.0166550513
|
||||
S2 -0.6469358670 -0.0409170166
|
||||
SO -0.3871355659 -0.0467347673
|
||||
SO2 -0.4552605964 -0.0793029681
|
||||
Si -0.2855023506 -0.0045601889
|
||||
Si2 -0.5740290921 -0.0140049717
|
||||
Si2H6 -0.5757230504 -0.0215439598
|
||||
SiH2_1A1 -0.2844021324 -0.0070843332
|
||||
SiH2_3B1 -0.2829732592 -0.0059503541
|
||||
SiH3 -0.2872501484 -0.0089573078
|
||||
SiH4 -0.2879162508 -0.0109089799
|
||||
SiO -0.3542920898 -0.0366347108
|
||||
49
Big_data/Large_core/vtz/produce_data_DFT.py
Executable file
49
Big_data/Large_core/vtz/produce_data_DFT.py
Executable file
@ -0,0 +1,49 @@
|
||||
#!/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
|
||||
12
Big_data/Large_core/vtz/script.sh
Executable file
12
Big_data/Large_core/vtz/script.sh
Executable file
@ -0,0 +1,12 @@
|
||||
|
||||
atom=$1
|
||||
mol=${atom}2
|
||||
file=$2
|
||||
|
||||
Eatom=`grep -w "${atom}" $file | cut -d "-" -f 2`
|
||||
Emol=` grep -w "${mol}" $file | cut -d "-" -f 2`
|
||||
Eatom=-${Eatom}
|
||||
Emol=-${Emol}
|
||||
echo $Eatom $Emol
|
||||
de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
|
||||
echo $de
|
||||
Loading…
Reference in New Issue
Block a user