added data ecor + HF5Z
This commit is contained in:
eginer
parent
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717463bad3
68
Big_data/Large_core/vdz/data_HF_5z+ec+LDA_val_vdz
Normal file
68
Big_data/Large_core/vdz/data_HF_5z+ec+LDA_val_vdz
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@ -0,0 +1,68 @@
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Be -14.6203378355
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BeH -15.1990197823
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C -37.7849498611
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C2H2 -77.2039516397
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C2H4 -78.4572156485
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C2H6 -79.6942031054
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CH -38.4173362357
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CH2_1A1 -39.0702873412
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CH2_3B1 -39.0846338699
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CH3 -39.7701610871
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CH3Cl -499.58084235
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CH4 -40.4488932565
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CN -92.5860373282
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CO -113.179400614
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CO2 -188.366150242
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CS -435.707588424
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Cl -459.673382823
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Cl2 -919.435533236
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ClF -559.403848342
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ClO -534.750144169
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F -99.637391925
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F2 -199.330676791
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H -0.499994535159
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H2CO -114.358869628
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H2O -76.3482675693
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H2O2 -151.385223129
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H2S -398.941714956
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H3COH -115.575514273
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H3CSH -438.184935103
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HCN -93.2944596335
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HCO -113.707807175
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HCl -460.342197559
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HF -100.358841824
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HOCl -535.412834251
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Li -7.43272230705
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Li2 -14.9044723907
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LiF -107.285292519
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LiH -8.02353972879
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Mg -199.858866327
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N -54.5187704364
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N2 -109.395974438
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N2H4 -111.721599594
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NH -55.148404339
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NH2 -55.803984494
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NH3 -56.4857424121
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NO -129.740810861
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Na -161.858638846
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Na2 -323.743794676
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NaCl -621.683852884
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O -74.9837534172
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O2 -150.153265224
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OH -75.6508472432
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P -340.821551436
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P2 -681.821138685
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PH2 -342.062739585
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PH3 -342.701407683
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S -397.653513046
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S2 -795.462218413
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SO -472.831349907
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SO2 -548.024091393
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Si -288.936219199
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Si2 -577.986451267
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Si2H6 -581.716994381
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SiH2_1A1 -290.175494686
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SiH2_3B1 -290.143616001
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SiH3 -290.7966296
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SiH4 -291.450409792
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SiO -364.223908878
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68
Big_data/Large_core/vdz/data_HF_5z+ec+PBE_val_vdz
Normal file
68
Big_data/Large_core/vdz/data_HF_5z+ec+PBE_val_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6193804682
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BeH -15.1975558557
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C -37.781989449
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C2H2 -77.205830884
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C2H4 -78.4586560299
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C2H6 -79.695002586
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CH -38.4159347641
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CH2_1A1 -39.0699538266
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CH2_3B1 -39.0829931878
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CH3 -39.7697011127
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CH3Cl -499.581086297
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CH4 -40.4490295095
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CN -92.5896688092
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CO -113.187752244
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CO2 -188.383052814
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CS -435.706828474
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Cl -459.6714565
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Cl2 -919.435005563
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ClF -559.41572444
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ClO -534.755558167
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F -99.6471903922
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F2 -199.353984411
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H -0.499994535159
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H2CO -114.367132402
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H2O -76.3552538838
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H2O2 -151.398818322
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H2S -398.939235583
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H3COH -115.583377149
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H3CSH -438.183410052
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HCN -93.2991385621
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HCO -113.71549893
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HCl -460.341501774
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HF -100.371253501
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HOCl -535.419436872
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Li -7.43272230705
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Li2 -14.9036856504
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LiF -107.295865096
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LiH -8.02217454839
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Mg -199.908416067
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N -54.5150584528
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N2 -109.403823534
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N2H4 -111.72800979
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NH -55.1477327991
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NH2 -55.8054694865
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NH3 -56.4886454537
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NO -129.750534732
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Na -161.858638846
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Na2 -323.743137749
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NaCl -621.681543276
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O -74.9859597597
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O2 -150.164717512
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OH -75.6558356997
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P -340.8167616
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P2 -681.817109192
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PH2 -342.058943607
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PH3 -342.697903641
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S -397.649280008
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S2 -795.458056525
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SO -472.835465774
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SO2 -548.038727933
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Si -288.932774882
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Si2 -577.98142145
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Si2H6 -581.710356411
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SiH2_1A1 -290.172278142
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SiH2_3B1 -290.140217073
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SiH3 -290.792842495
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SiH4 -291.446522211
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SiO -364.228385699
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68
Big_data/Large_core/vdz/data_HF_5z+ec_vdz
Normal file
68
Big_data/Large_core/vdz/data_HF_5z+ec_vdz
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@ -0,0 +1,68 @@
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Be -14.6175158995
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BeH -15.192001522
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C -37.7665486264
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C2H2 -77.1386705078
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C2H4 -78.3849148209
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C2H6 -79.6138302549
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CH -38.3907313588
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CH2_1A1 -39.0368442931
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CH2_3B1 -39.0551584561
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CH3 -39.7326295698
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CH3Cl -499.478386668
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CH4 -40.4053136096
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CN -92.5193074762
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CO -113.095788186
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CO2 -188.221404668
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CS -435.636444345
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Cl -459.615448631
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Cl2 -919.312287162
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ClF -559.268222845
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ClO -534.633704072
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F -99.5668494803
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F2 -199.184098088
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H -0.499994535159
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H2CO -114.265078857
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H2O -76.2813054971
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H2O2 -151.261219862
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H2S -398.889970621
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H3COH -115.472322584
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H3CSH -438.09536201
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HCN -93.2206435733
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HCO -113.620083155
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HCl -460.27744999
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HF -100.279148101
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HOCl -535.289141554
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Li -7.43272230705
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Li2 -14.9026097835
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LiF -107.202827609
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LiH -8.01806286379
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Mg -199.647481462
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N -54.4908698888
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N2 -109.314033251
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N2H4 -111.619858944
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NH -55.11001221
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NH2 -55.7567216675
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NH3 -56.4310828635
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NO -129.645173701
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Na -161.858638846
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Na2 -323.742336399
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NaCl -621.614545463
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O -74.9346074524
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O2 -150.044164857
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OH -75.5919017327
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P -340.800986421
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P2 -681.757551679
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PH2 -342.027925237
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PH3 -342.661218605
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S -397.614766346
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S2 -795.373460401
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SO -472.731601559
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SO2 -547.859647891
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Si -288.923032079
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Si2 -577.950811521
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Si2H6 -581.65599248
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SiH2_1A1 -290.153997931
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SiH2_3B1 -290.12458994
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SiH3 -290.769558881
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SiH4 -291.417806313
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SiO -364.144719711
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68
Big_data/Large_core/vdz/data_HF_v5z_g09
Normal file
68
Big_data/Large_core/vdz/data_HF_v5z_g09
Normal file
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@ -0,0 +1,68 @@
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Be -14.5730109355
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BeH -15.1532047629
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C -37.6886421809
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C2H2 -76.8558862937
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C2H4 -78.0704079968
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C2H6 -79.2661092771
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CH -38.2795094129
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CH2_1A1 -38.8952035757
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CH2_3B1 -38.9351031538
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CH3 -39.5763164632
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CH3Cl -499.156128492
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CH4 -40.2167569582
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CN -92.2253960336
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CO -112.790248110
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CO2 -187.724239930
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CS -435.361318489
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Cl -459.483778919
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Cl2 -919.009327113
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ClF -558.918332893
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ClO -534.310722594
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F -99.4111704814
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F2 -198.775640052
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H -0.499994535159
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H2CO -113.923009495
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H2O -76.0666368448
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H2O2 -150.851719571
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H2S -398.719437717
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H3COH -115.100978596
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H3CSH -437.765945269
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HCN -92.9158703098
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HCO -113.297657912
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HCl -460.112261421
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HF -100.070304539
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HOCl -534.932859600
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Li -7.43272230705
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Li2 -14.8717973884
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LiF -106.993025028
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LiH -7.98732747344
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Mg -199.614604991
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N -54.4008511898
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N2 -108.992535220
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N2H4 -111.235408779
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NH -54.9779928932
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NH2 -55.5864556139
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NH3 -56.2241278190
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NO -129.300708165
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Na -161.858638846
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Na2 -323.715960048
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NaCl -621.459585494
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O -74.8122304070
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O2 -149.667174197
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OH -75.4223972774
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P -340.718675375
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P2 -681.499261382
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PH2 -341.886857619
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PH3 -342.493938363
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S -397.507107256
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S2 -795.091886582
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SO -472.401622783
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SO2 -547.321555654
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Si -288.854436365
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Si2 -577.779942455
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Si2H6 -581.383995407
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SiH2_1A1 -290.034915857
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SiH2_3B1 -290.026581790
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SiH3 -290.644935963
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SiH4 -291.267988280
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SiO -363.854107205
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@ -6,6 +6,7 @@ basis = sys.argv[1]
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filecc = "data_CC_"+basis+"_g09"
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fileHF = "data_HF_"+basis+"_g09"
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fileHF5 = "data_HF_v5z_g09"
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fileLDA = "data_LDA_"+basis
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filePBE = "data_PBE_"+basis
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@ -15,6 +16,7 @@ LDA_val = []
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PBE_ful = []
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PBE_val = []
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HF = []
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HF5 = []
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system = []
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with open(filecc, "r") as fp:
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@ -31,6 +33,12 @@ with open(fileHF, "r") as fp:
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b = a[1].replace("D","E")
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HF.append(float(b))
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with open(fileHF5, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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HF5.append(float(b))
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with open(fileLDA, "r") as fp:
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for line in fp:
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@ -52,6 +60,9 @@ file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
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file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
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file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
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file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
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file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+")
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file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+")
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file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+")
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icount = 0
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for e in cc:
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file_output_cc.write(system[icount]+' '+str(e) +'\n')
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@ -59,6 +70,11 @@ for e in cc:
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file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
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file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
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file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
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file_output_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n')
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file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n')
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file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n')
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file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
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file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
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file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
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68
Big_data/Large_core/vqz/data_HF_5z+ec+LDA_val_vqz
Normal file
68
Big_data/Large_core/vqz/data_HF_5z+ec+LDA_val_vqz
Normal file
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@ -0,0 +1,68 @@
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Be -14.619473176
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BeH -15.1994090873
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C -37.7906455248
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C2H2 -77.2240868198
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C2H4 -78.4773152028
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C2H6 -79.7152140475
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CH -38.4245684685
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CH2_1A1 -39.0789228128
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CH2_3B1 -39.093305596
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CH3 -39.7800057737
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CH3Cl -499.630989432
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CH4 -40.4594604679
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CN -92.6085592588
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CO -113.210888533
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CO2 -188.425096169
|
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CS -435.740944176
|
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Cl -459.711119345
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Cl2 -919.515353407
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ClF -559.480840736
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ClO -534.819039177
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F -99.6715286591
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F2 -199.403233874
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H -0.499994535159
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H2CO -114.393501002
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H2O -76.3780817324
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H2O2 -151.442546929
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H2S -398.97033036
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H3COH -115.614796894
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H3CSH -438.224179803
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HCN -93.3195328016
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HCO -113.741484295
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HCl -460.381768438
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HF -100.396917566
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HOCl -535.481782666
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Li -7.43272230705
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Li2 -14.9040128308
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LiF -107.324711718
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LiH -8.02484755152
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Mg -199.834137579
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N -54.5318303502
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N2 -109.426010531
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N2H4 -111.760648549
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NH -55.1637766342
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NH2 -55.8220307907
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NH3 -56.5059653244
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NO -129.781114543
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Na -161.858638846
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Na2 -323.743594424
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NaCl -621.727679834
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O -75.0073609563
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O2 -150.204906338
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OH -75.6778738205
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P -340.833330148
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P2 -681.851413043
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PH2 -342.078839538
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PH3 -342.71847889
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S -397.678338514
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S2 -795.51942877
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SO -472.884141796
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SO2 -548.102253548
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Si -288.940970216
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Si2 -578.002373933
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Si2H6 -581.735881638
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SiH2_1A1 -290.185296209
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SiH2_3B1 -290.152396776
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SiH3 -290.804473975
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SiH4 -291.458744533
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SiO -364.253673645
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68
Big_data/Large_core/vqz/data_HF_5z+ec+PBE_val_vqz
Normal file
68
Big_data/Large_core/vqz/data_HF_5z+ec+PBE_val_vqz
Normal file
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@ -0,0 +1,68 @@
|
|||
Be -14.6193733533
|
||||
BeH -15.1991630774
|
||||
C -37.7898547443
|
||||
C2H2 -77.222298429
|
||||
C2H4 -78.4754711477
|
||||
C2H6 -79.7132463338
|
||||
CH -38.4237315937
|
||||
CH2_1A1 -39.0780300308
|
||||
CH2_3B1 -39.0924245938
|
||||
CH3 -39.7790559826
|
||||
CH3Cl -499.62782641
|
||||
CH4 -40.4584405892
|
||||
CN -92.6066473727
|
||||
CO -113.208965322
|
||||
CO2 -188.42185925
|
||||
CS -435.738352155
|
||||
Cl -459.708941064
|
||||
Cl2 -919.510976838
|
||||
ClF -559.477659013
|
||||
ClO -534.815616988
|
||||
F -99.6704455198
|
||||
F2 -199.401254104
|
||||
H -0.499994535159
|
||||
H2CO -114.391381953
|
||||
H2O -76.3767128485
|
||||
H2O2 -151.439933243
|
||||
H2S -398.968447202
|
||||
H3COH -115.612510534
|
||||
H3CSH -438.221303597
|
||||
HCN -93.317563948
|
||||
HCO -113.739434812
|
||||
HCl -460.379602455
|
||||
HF -100.395819289
|
||||
HOCl -535.478299281
|
||||
Li -7.43272230705
|
||||
Li2 -14.9039403423
|
||||
LiF -107.32329104
|
||||
LiH -8.02469358422
|
||||
Mg -199.887042258
|
||||
N -54.5305457475
|
||||
N2 -109.423934824
|
||||
N2H4 -111.758153128
|
||||
NH -55.1625545236
|
||||
NH2 -55.8207868617
|
||||
NH3 -56.5046697783
|
||||
NO -129.778829092
|
||||
Na -161.858638846
|
||||
Na2 -323.74352956
|
||||
NaCl -621.725117798
|
||||
O -75.0059832519
|
||||
O2 -150.202328052
|
||||
OH -75.6765236023
|
||||
P -340.832068299
|
||||
P2 -681.848568038
|
||||
PH2 -342.077476865
|
||||
PH3 -342.717074253
|
||||
S -397.676456493
|
||||
S2 -795.515628065
|
||||
SO -472.881021168
|
||||
SO2 -548.098042681
|
||||
Si -288.940180608
|
||||
Si2 -578.000562313
|
||||
Si2H6 -581.733841979
|
||||
SiH2_1A1 -290.184566073
|
||||
SiH2_3B1 -290.151696016
|
||||
SiH3 -290.803552699
|
||||
SiH4 -291.457751694
|
||||
SiO -364.251392313
|
||||
68
Big_data/Large_core/vqz/data_HF_5z+ec_vqz
Normal file
68
Big_data/Large_core/vqz/data_HF_5z+ec_vqz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6189935278
|
||||
BeH -15.1982867398
|
||||
C -37.7867916726
|
||||
C2H2 -77.2103228842
|
||||
C2H4 -78.4629534932
|
||||
C2H6 -79.6999737189
|
||||
CH -38.4192701838
|
||||
CH2_1A1 -39.0724751974
|
||||
CH2_3B1 -39.0878732977
|
||||
CH3 -39.7731370959
|
||||
CH3Cl -499.604723613
|
||||
CH4 -40.4515868487
|
||||
CN -92.5928421866
|
||||
CO -113.189667178
|
||||
CO2 -188.387808537
|
||||
CS -435.721916236
|
||||
Cl -459.693789309
|
||||
Cl2 -919.478160872
|
||||
ClF -559.44197658
|
||||
ClO -534.786151795
|
||||
F -99.6524181135
|
||||
F2 -199.363043248
|
||||
H -0.499994535159
|
||||
H2CO -114.37105381
|
||||
H2O -76.3620141408
|
||||
H2O2 -151.41148118
|
||||
H2S -398.957200414
|
||||
H3COH -115.591388502
|
||||
H3CSH -438.20332115
|
||||
HCN -93.3025600182
|
||||
HCO -113.719995853
|
||||
HCl -460.363303258
|
||||
HF -100.375913827
|
||||
HOCl -535.447693688
|
||||
Li -7.43272230705
|
||||
Li2 -14.9037464053
|
||||
LiF -107.302475113
|
||||
LiH -8.02406366992
|
||||
Mg -199.648524932
|
||||
N -54.5253586652
|
||||
N2 -109.406061999
|
||||
N2H4 -111.738432468
|
||||
NH -55.1554362718
|
||||
NH2 -55.8120076353
|
||||
NH3 -56.4945808149
|
||||
NO -129.756821669
|
||||
Na -161.858638846
|
||||
Na2 -323.743381461
|
||||
NaCl -621.707572307
|
||||
O -74.994843853
|
||||
O2 -150.176519943
|
||||
OH -75.6633478676
|
||||
P -340.828189054
|
||||
P2 -681.834357512
|
||||
PH2 -342.071042357
|
||||
PH3 -342.709782356
|
||||
S -397.667487187
|
||||
S2 -795.49400763
|
||||
SO -472.857035777
|
||||
SO2 -548.057708687
|
||||
Si -288.937878202
|
||||
Si2 -577.993556924
|
||||
Si2H6 -581.723702069
|
||||
SiH2_1A1 -290.181182663
|
||||
SiH2_3B1 -290.148915767
|
||||
SiH3 -290.799362029
|
||||
SiH4 -291.452697834
|
||||
SiO -364.232858962
|
||||
68
Big_data/Large_core/vqz/data_HF_v5z_g09
Normal file
68
Big_data/Large_core/vqz/data_HF_v5z_g09
Normal file
|
|
@ -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
|
||||
|
|
@ -6,6 +6,7 @@ basis = sys.argv[1]
|
|||
|
||||
filecc = "data_CC_"+basis+"_g09"
|
||||
fileHF = "data_HF_"+basis+"_g09"
|
||||
fileHF5 = "data_HF_v5z_g09"
|
||||
fileLDA = "data_LDA_"+basis
|
||||
filePBE = "data_PBE_"+basis
|
||||
|
||||
|
|
@ -15,6 +16,7 @@ LDA_val = []
|
|||
PBE_ful = []
|
||||
PBE_val = []
|
||||
HF = []
|
||||
HF5 = []
|
||||
system = []
|
||||
|
||||
with open(filecc, "r") as fp:
|
||||
|
|
@ -31,6 +33,12 @@ with open(fileHF, "r") as fp:
|
|||
b = a[1].replace("D","E")
|
||||
HF.append(float(b))
|
||||
|
||||
with open(fileHF5, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
b = a[1].replace("D","E")
|
||||
HF5.append(float(b))
|
||||
|
||||
|
||||
with open(fileLDA, "r") as fp:
|
||||
for line in fp:
|
||||
|
|
@ -52,6 +60,9 @@ file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
|
|||
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
|
||||
file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
|
||||
file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
|
||||
file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+")
|
||||
file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+")
|
||||
file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+")
|
||||
icount = 0
|
||||
for e in cc:
|
||||
file_output_cc.write(system[icount]+' '+str(e) +'\n')
|
||||
|
|
@ -59,6 +70,11 @@ for e in cc:
|
|||
file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
|
||||
file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
|
||||
file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
|
||||
|
||||
file_output_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n')
|
||||
file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n')
|
||||
file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n')
|
||||
|
||||
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
|
||||
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
|
||||
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
|
||||
|
|
|
|||
68
Big_data/Large_core/vtz/data_HF_5z+ec+LDA_val_vtz
Normal file
68
Big_data/Large_core/vtz/data_HF_5z+ec+LDA_val_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6197274881
|
||||
BeH -15.1995563146
|
||||
C -37.7908234191
|
||||
C2H2 -77.2221329794
|
||||
C2H4 -78.4758435978
|
||||
C2H6 -79.7140373125
|
||||
CH -38.4244504048
|
||||
CH2_1A1 -39.0786513601
|
||||
CH2_3B1 -39.0928868701
|
||||
CH3 -39.7796222292
|
||||
CH3Cl -499.623784973
|
||||
CH4 -40.4591142083
|
||||
CN -92.6059057948
|
||||
CO -113.206285712
|
||||
CO2 -188.415419256
|
||||
CS -435.737012971
|
||||
Cl -459.706035894
|
||||
Cl2 -919.502709407
|
||||
ClF -559.467550476
|
||||
ClO -534.807940214
|
||||
F -99.6655831506
|
||||
F2 -199.389660509
|
||||
H -0.499994535159
|
||||
H2CO -114.388668694
|
||||
H2O -76.3734910667
|
||||
H2O2 -151.433533233
|
||||
H2S -398.966829504
|
||||
H3COH -115.609512757
|
||||
H3CSH -438.219682655
|
||||
HCN -93.3165729728
|
||||
HCO -113.736552052
|
||||
HCl -460.375735206
|
||||
HF -100.389815979
|
||||
HOCl -535.470936079
|
||||
Li -7.43272230705
|
||||
Li2 -14.9040579145
|
||||
LiF -107.317292147
|
||||
LiH -8.02486613066
|
||||
Mg -199.84483008
|
||||
N -54.5306340762
|
||||
N2 -109.421856902
|
||||
N2H4 -111.755719223
|
||||
NH -55.162328508
|
||||
NH2 -55.8200946092
|
||||
NH3 -56.5036673471
|
||||
NO -129.774931781
|
||||
Na -161.858638846
|
||||
Na2 -323.743713681
|
||||
NaCl -621.720021655
|
||||
O -75.0042610208
|
||||
O2 -150.196446024
|
||||
OH -75.6738949318
|
||||
P -340.833680708
|
||||
P2 -681.84869812
|
||||
PH2 -342.07763108
|
||||
PH3 -342.716864064
|
||||
S -397.676484959
|
||||
S2 -795.512166554
|
||||
SO -472.87679227
|
||||
SO2 -548.088851407
|
||||
Si -288.941593058
|
||||
Si2 -578.001507831
|
||||
Si2H6 -581.733682537
|
||||
SiH2_1A1 -290.184129979
|
||||
SiH2_3B1 -290.151287473
|
||||
SiH3 -290.803723046
|
||||
SiH4 -291.457913283
|
||||
SiO -364.249125853
|
||||
68
Big_data/Large_core/vtz/data_HF_5z+ec+PBE_val_vtz
Normal file
68
Big_data/Large_core/vtz/data_HF_5z+ec+PBE_val_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6194089493
|
||||
BeH -15.1989020569
|
||||
C -37.7890998984
|
||||
C2H2 -77.2195094207
|
||||
C2H4 -78.4728474972
|
||||
C2H6 -79.7105843101
|
||||
CH -38.4228652577
|
||||
CH2_1A1 -39.0770527936
|
||||
CH2_3B1 -39.0910974848
|
||||
CH3 -39.7778164814
|
||||
CH3Cl -499.619594298
|
||||
CH4 -40.4572207591
|
||||
CN -92.6036375772
|
||||
CO -113.205119673
|
||||
CO2 -188.41387115
|
||||
CS -435.733580291
|
||||
Cl -459.703203263
|
||||
Cl2 -919.497761008
|
||||
ClF -559.466084911
|
||||
ClO -534.804805792
|
||||
F -99.6660812575
|
||||
F2 -199.391610798
|
||||
H -0.499994535159
|
||||
H2CO -114.38691817
|
||||
H2O -76.3726856517
|
||||
H2O2 -151.432219743
|
||||
H2S -398.963943613
|
||||
H3COH -115.607226882
|
||||
H3CSH -438.215256076
|
||||
HCN -93.3143136761
|
||||
HCO -113.734919784
|
||||
HCl -460.373063757
|
||||
HF -100.390657959
|
||||
HOCl -535.467810757
|
||||
Li -7.43272230705
|
||||
Li2 -14.9038236748
|
||||
LiF -107.317475454
|
||||
LiH -8.02440450716
|
||||
Mg -199.896752125
|
||||
N -54.5282887505
|
||||
N2 -109.420079568
|
||||
N2H4 -111.752643526
|
||||
NH -55.1603139378
|
||||
NH2 -55.8182837241
|
||||
NH3 -56.5019236491
|
||||
NO -129.77335916
|
||||
Na -161.858638846
|
||||
Na2 -323.74353526
|
||||
NaCl -621.716665952
|
||||
O -75.0027943012
|
||||
O2 -150.194847718
|
||||
OH -75.6728614529
|
||||
P -340.831126727
|
||||
P2 -681.84451618
|
||||
PH2 -342.07504992
|
||||
PH3 -342.71421858
|
||||
S -397.673412539
|
||||
S2 -795.506999332
|
||||
SO -472.873544627
|
||||
SO2 -548.086092449
|
||||
Si -288.939882816
|
||||
Si2 -577.99821667
|
||||
Si2H6 -581.729509553
|
||||
SiH2_1A1 -290.182516001
|
||||
SiH2_3B1 -290.149648773
|
||||
SiH3 -290.801669099
|
||||
SiH4 -291.455700754
|
||||
SiO -364.246842265
|
||||
68
Big_data/Large_core/vtz/data_HF_5z+ec_vtz
Normal file
68
Big_data/Large_core/vtz/data_HF_5z+ec_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6185644812
|
||||
BeH -15.1968275113
|
||||
C -37.7826064179
|
||||
C2H2 -77.1935659114
|
||||
C2H4 -78.4452616473
|
||||
C2H6 -79.6809578133
|
||||
CH -38.4131414888
|
||||
CH2_1A1 -39.0647338569
|
||||
CH2_3B1 -39.0808538797
|
||||
CH3 -39.7644117249
|
||||
CH3Cl -499.574494246
|
||||
CH4 -40.4416210954
|
||||
CN -92.5748583179
|
||||
CO -113.165761722
|
||||
CO2 -188.344814182
|
||||
CS -435.701623681
|
||||
Cl -459.675699467
|
||||
Cl2 -919.437614532
|
||||
ClF -559.398031222
|
||||
ClO -534.748565405
|
||||
F -99.6305417535
|
||||
F2 -199.316426834
|
||||
H -0.499994535159
|
||||
H2CO -114.344886638
|
||||
H2O -76.3420927535
|
||||
H2O2 -151.37413399
|
||||
H2S -398.942036935
|
||||
H3COH -115.562765824
|
||||
H3CSH -438.178611912
|
||||
HCN -93.2826935944
|
||||
HCO -113.694995777
|
||||
HCl -460.342772007
|
||||
HF -100.3507644
|
||||
HOCl -535.408734692
|
||||
Li -7.43272230705
|
||||
Li2 -14.9033851202
|
||||
LiF -107.276439608
|
||||
LiH -8.02299537396
|
||||
Mg -199.648334565
|
||||
N -54.5180596262
|
||||
N2 -109.383153152
|
||||
N2H4 -111.710424314
|
||||
NH -55.1452894623
|
||||
NH2 -55.7993812056
|
||||
NH3 -56.479944157
|
||||
NO -129.728730888
|
||||
Na -161.858638846
|
||||
Na2 -323.743249033
|
||||
NaCl -621.684456731
|
||||
O -74.9804422251
|
||||
O2 -150.143042633
|
||||
OH -75.6458731486
|
||||
P -340.823643748
|
||||
P2 -681.816745386
|
||||
PH2 -342.062023921
|
||||
PH3 -342.699224736
|
||||
S -397.656757488
|
||||
S2 -795.466082315
|
||||
SO -472.82680986
|
||||
SO2 -548.006789481
|
||||
Si -288.935322627
|
||||
Si2 -577.984211698
|
||||
Si2H6 -581.707965593
|
||||
SiH2_1A1 -290.175431668
|
||||
SiH2_3B1 -290.143698419
|
||||
SiH3 -290.792711791
|
||||
SiH4 -291.444791774
|
||||
SiO -364.210207554
|
||||
68
Big_data/Large_core/vtz/data_HF_v5z_g09
Normal file
68
Big_data/Large_core/vtz/data_HF_v5z_g09
Normal file
|
|
@ -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
|
||||
|
|
@ -6,6 +6,7 @@ basis = sys.argv[1]
|
|||
|
||||
filecc = "data_CC_"+basis+"_g09"
|
||||
fileHF = "data_HF_"+basis+"_g09"
|
||||
fileHF5 = "data_HF_v5z_g09"
|
||||
fileLDA = "data_LDA_"+basis
|
||||
filePBE = "data_PBE_"+basis
|
||||
|
||||
|
|
@ -15,6 +16,7 @@ LDA_val = []
|
|||
PBE_ful = []
|
||||
PBE_val = []
|
||||
HF = []
|
||||
HF5 = []
|
||||
system = []
|
||||
|
||||
with open(filecc, "r") as fp:
|
||||
|
|
@ -31,6 +33,12 @@ with open(fileHF, "r") as fp:
|
|||
b = a[1].replace("D","E")
|
||||
HF.append(float(b))
|
||||
|
||||
with open(fileHF5, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
b = a[1].replace("D","E")
|
||||
HF5.append(float(b))
|
||||
|
||||
|
||||
with open(fileLDA, "r") as fp:
|
||||
for line in fp:
|
||||
|
|
@ -52,6 +60,9 @@ file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
|
|||
file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
|
||||
file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
|
||||
file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
|
||||
file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+")
|
||||
file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+")
|
||||
file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+")
|
||||
icount = 0
|
||||
for e in cc:
|
||||
file_output_cc.write(system[icount]+' '+str(e) +'\n')
|
||||
|
|
@ -59,6 +70,11 @@ for e in cc:
|
|||
file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
|
||||
file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
|
||||
file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
|
||||
|
||||
file_output_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n')
|
||||
file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n')
|
||||
file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n')
|
||||
|
||||
file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
|
||||
file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
|
||||
file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user