good G2 data in VTZ
This commit is contained in:
Emmanuel Giner
parent
a35095f04a
commit
20c3de0acf
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@ -8,60 +8,60 @@ CH -38.4512837768
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CH2_1A1 -39.1041631916
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CH2_3B1 -39.1182772683
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CH3 -39.8035185851
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CH3Cl -499.944283248
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CH3Cl -499.935554073
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CH4 -40.4821351121
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CN -92.661409947
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CO -113.260524653
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CO2 -188.496123229
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CS -436.046256029
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Cl -459.996260259
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Cl2 -920.081454225
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ClF -559.780587803
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ClO -535.122954253
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F -99.6918754132
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F2 -199.443646858
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H -0.49980981
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H2CO -114.439426518
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H2O -76.3963221011
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H2O2 -151.484138522
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H2S -399.246014037
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H3COH -115.657748852
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H3CSH -438.532746036
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HCN -93.3694134549
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HCO -113.787205197
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HCl -460.664043356
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HF -100.414013246
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HOCl -535.785659067
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Li -7.4685922849
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Li2 -14.9758939758
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LiF -107.377182839
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LiH -8.0602176739
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N -54.5592497446
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N2 -109.476542892
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N2H4 -111.799897495
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NH -55.1888598531
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NH2 -55.8447204911
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NH3 -56.5264961537
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NO -129.829501365
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Na -162.123439013
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Na2 -324.274646989
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NaCl -622.272422874
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O -75.0313868936
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O2 -150.251219976
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OH -75.6989565762
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P -341.109565061
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P2 -682.398545233
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PH2 -342.348773118
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PH3 -342.98544348
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S -397.960307349
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S2 -796.082642553
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SO -473.181406996
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SO2 -548.409279177
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Si -289.205546455
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Si2 -578.524142778
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Si2H6 -582.246872547
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SiH2_1A1 -290.445299677
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SiH2_3B1 -290.412498421
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SiH3 -291.060833712
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SiH4 -291.712386829
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SiO -364.533348073
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CO -113.248150397
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CO2 -188.433008783
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CS -435.798660593
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Cl -459.839517819
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Cl2 -919.596187519
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ClF -559.732604949
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ClO -535.087657509
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F -99.9441923985
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F2 -199.949815535
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H -0.899242003
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H2CO -114.721689223
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H2O -76.7193889627
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H2O2 -151.429992593
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H2S -399.007896793
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H3COH -115.697193678
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H3CSH -438.315519288
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HCN -93.27659274
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HCO -113.68378145
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HCl -460.442752878
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HF -100.443213138
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HOCl -535.459926641
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Li -7.5097478011
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Li2 -15.0566138622
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LiF -107.404218842
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LiH -8.3462258067
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N -54.8241980767
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N2 -109.482018192
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N2H4 -111.801145942
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NH -55.5043413849
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NH2 -56.1573897962
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NH3 -56.5665419149
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NO -129.811334745
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Na -161.973254087
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Na2 -323.872550077
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NaCl -622.017036866
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O -75.2998492064
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O2 -150.205925846
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OH -75.7134191556
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P -341.211210757
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P2 -682.202926687
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PH2 -342.080309945
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PH3 -342.716114475
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S -397.698952676
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S2 -795.508610836
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SO -472.909730309
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SO2 -548.071027089
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Si -288.957370904
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Si2 -578.001941074
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Si2H6 -581.742063925
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SiH2_1A1 -290.216190555
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SiH2_3B1 -290.240797822
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SiH3 -290.888161662
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SiH4 -291.543559415
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SiO -364.301721795
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@ -8,60 +8,60 @@ CH -38.4204720943
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CH2_1A1 -39.0747376879
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CH2_3B1 -39.089457399
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CH3 -39.7759876006
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CH3Cl -499.624411009
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CH3Cl -499.615421254
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CH4 -40.4554115428
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CN -92.6013585185
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CO -113.199977211
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CO2 -188.407644441
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CS -435.729526518
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Cl -459.702435342
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Cl2 -919.495058537
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ClF -559.456639237
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ClO -534.798640642
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F -99.6606775689
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F2 -199.381693328
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H -0.49980981
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H2CO -114.381357429
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H2O -76.3664100105
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H2O2 -151.422924214
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H2S -398.960499282
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H3COH -115.600611071
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H3CSH -438.220255857
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HCN -93.3113966598
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HCO -113.72808334
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HCl -460.371314015
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HF -100.384071251
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HOCl -535.461911149
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Li -7.4685922849
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Li2 -14.9758939758
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LiF -107.347338481
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LiH -8.0602176739
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N -54.5251166857
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N2 -109.416105397
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N2H4 -111.741154303
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NH -55.1572789335
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NH2 -55.8146080313
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NH3 -56.4977073847
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NO -129.76819016
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Na -162.102040155
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Na2 -324.23178911
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NaCl -621.958741337
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O -74.99881531
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O2 -150.189340168
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OH -75.6678986024
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P -340.831235037
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P2 -681.844525759
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PH2 -342.072461619
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PH3 -342.710226543
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S -397.672641552
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S2 -795.510293462
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SO -472.864472491
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SO2 -548.063415649
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Si -288.939329878
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Si2 -577.993988819
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Si2H6 -581.722972085
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SiH2_1A1 -290.18060986
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SiH2_3B1 -290.148029821
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SiH3 -290.797507131
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SiH4 -291.450402612
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SiO -364.237306659
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CO -113.188098969
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CO2 -188.372461341
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CS -435.738113151
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Cl -459.751039031
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Cl2 -919.507708731
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ClF -559.415875438
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ClO -534.770927998
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F -99.6503674817
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F2 -199.363419847
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H -0.5752934373
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H2CO -114.397375612
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H2O -76.3950753518
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H2O2 -151.398794749
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H2S -398.976698949
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H3COH -115.635240148
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H3CSH -438.253565758
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HCN -93.27659274
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HCO -113.68378145
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HCl -460.384683789
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HF -100.385144049
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HOCl -535.430014551
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Li -7.4798357105
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Li2 -14.9953995535
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LiF -107.343004533
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LiH -8.0607110521
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N -54.5386833221
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N2 -109.424880411
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N2H4 -111.744008161
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NH -55.1918512053
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NH2 -55.8448996168
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NH3 -56.5085251198
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NO -129.75331795
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Na -161.91413223
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Na2 -323.81342822
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NaCl -621.724307525
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O -75.0071198649
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O2 -150.175983851
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OH -75.6834771614
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P -340.887462839
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P2 -681.879178769
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PH2 -342.080309945
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PH3 -342.716114475
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S -397.698952676
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S2 -795.508610836
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SO -472.879885951
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SO2 -548.041182731
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Si -288.957370904
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Si2 -578.001941074
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Si2H6 -581.707930866
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SiH2_1A1 -290.182057496
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SiH2_3B1 -290.180360327
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SiH3 -290.827724167
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SiH4 -291.484816223
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SiO -364.242978603
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@ -8,7 +8,7 @@ hf_lda = []
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val_lda = []
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filepath = 'G2_cc-pVDZ.dat'
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filepath = 'G2_cc-pVTZ.dat'
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with open(filepath, "r") as fp:
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cipsi = []
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@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
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#print cipsi
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filepath = 'data_HF_PBE_VDZ'
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filepath = 'data_HF_PBE_VTZ'
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with open(filepath, "r") as fp2:
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for line in fp2:
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a=line.split()
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@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
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hf_lda.append(a[1])
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val_lda.append(a[2])
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file_PBE = open("G2_CIPSI_VDZ_PBE.dat","w+")
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file_PBE = open("G2_CIPSI_VTZ_PBE.dat","w+")
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count=0
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for e in ev:
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file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
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count += 1
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file_PBE_val = open("G2_CIPSI_VDZ_PBE_valence.dat","w+")
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file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+")
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count=0
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for e in ev:
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if (count==1):
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@ -8,60 +8,112 @@ CH -0.0402553268 -0.0094436443
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CH2_1A1 -0.0416215816 -0.0121960779
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CH2_3B1 -0.0400487383 -0.0112288690
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CH3 -0.0420020051 -0.0144710206
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CH3Cl -0.3786142475 -0.0587420085
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CH3Cl -0.3698850729 -0.0497522536
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CH4 -0.0435011721 -0.0167776028
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CN -0.0914796470 -0.0314282185
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CN -0.0914796470 -0.0314282185
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CO -0.1038539029 -0.0433064613
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CO -0.1038539029 -0.0433064613
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CO2 -0.1669683487 -0.0784895606
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CO2 -0.1669683487 -0.0784895606
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CS -0.3514493393 -0.0347198279
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CS -0.3514493393 -0.0347198279
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Cl -0.3237107885 -0.0298858717
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Cl2 -0.6522350554 -0.0658393670
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ClF -0.3994321930 -0.0754836273
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ClO -0.3867460827 -0.0624324718
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ClO -0.3867460827 -0.0624324718
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F -0.0713938032 -0.0401959589
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F -0.0713938032 -0.0401959589
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F2 -0.1460663779 -0.0841128482
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F2 -0.1460663779 -0.0841128482
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H -0.0000000000 -0.0000000000
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H -0.0000000000 -0.0000000000
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H2CO -0.1044833782 -0.0464142887
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H2CO -0.1044833782 -0.0464142887
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H2O -0.0636792211 -0.0337671305
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H2O -0.0636792211 -0.0337671305
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H2O2 -0.1255397322 -0.0643254235
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H2O2 -0.1255397322 -0.0643254235
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H2S -0.3095110467 -0.0239962921
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H2S -0.3095110467 -0.0239962921
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H3COH -0.1066215516 -0.0494837706
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H3COH -0.1066215516 -0.0494837706
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H3CSH -0.3632931249 -0.0508029453
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H3CSH -0.3632931262 -0.0508029468
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HCN -0.0928207149 -0.0348039198
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HCN -0.0928207149 -0.0348039198
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HCO -0.1034237474 -0.0443018901
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HCO -0.1034237474 -0.0443018901
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HCl -0.3257738564 -0.0330445149
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HCl -0.3257738564 -0.0330445149
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HF -0.0752834856 -0.0453414914
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HF -0.0752834856 -0.0453414914
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HOCl -0.3894116470 -0.0656637295
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HOCl -0.3894116470 -0.0656637295
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Li -0.0225237049 -0.0225237049
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Li -0.0225237049 -0.0225237049
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Li2 -0.0448198458 -0.0448198458
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Li2 -0.0448198458 -0.0448198458
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LiF -0.0985037289 -0.0686593706
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LiF -0.0985037289 -0.0686593706
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LiH -0.0235029139 -0.0235029139
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LiH -0.0235029139 -0.0235029139
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N -0.0445627146 -0.0104296557
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N -0.0445627146 -0.0104296557
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N2 -0.1011462516 -0.0407087568
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N2 -0.1011462516 -0.0407087568
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N2H4 -0.1053731046 -0.0466299131
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N2H4 -0.1053731046 -0.0466299131
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NH -0.0478115931 -0.0162306735
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NH -0.0478115931 -0.0162306735
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NH2 -0.0506238211 -0.0205113613
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NH2 -0.0506238211 -0.0205113613
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NH3 -0.0527749537 -0.0239861847
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NH3 -0.0527749537 -0.0239861847
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NO -0.1109873352 -0.0496761305
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NO -0.1109873352 -0.0496761305
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Na -0.2536086727 -0.2322098149
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Na -0.2536086727 -0.2322098149
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Na2 -0.5055206591 -0.4626627797
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Na2 -0.5055206591 -0.4626627797
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NaCl -0.5811598636 -0.2674783267
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NaCl -0.5811598636 -0.2674783267
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O -0.0573115436 -0.0247399600
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O -0.0573115436 -0.0247399600
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O2 -0.1205776161 -0.0586978077
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O2 -0.1205776161 -0.0586978077
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OH -0.0608209062 -0.0297629324
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OH -0.0608209062 -0.0297629324
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P -0.2877659514 -0.0094359270
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P -0.2877659514 -0.0094359270
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P2 -0.5850301932 -0.0310107188
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P2 -0.5850301932 -0.0310107188
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PH2 -0.2909868780 -0.0146753790
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PH2 -0.2909868780 -0.0146753790
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PH3 -0.2918527102 -0.0166357731
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PH3 -0.2918527102 -0.0166357731
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S -0.3061745192 -0.0185087225
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S -0.3061745192 -0.0185087225
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S2 -0.6188515627 -0.0465024715
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S2 -0.6188515627 -0.0465024715
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SO -0.3701804163 -0.0532459114
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SO -0.3701804163 -0.0532459114
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SO2 -0.4367558167 -0.0908922895
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SO2 -0.4367558167 -0.0908922895
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Si -0.2716784652 -0.0054618884
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Si -0.2716784652 -0.0054618884
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Si2 -0.5457046182 -0.0155506589
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Si2 -0.5457046182 -0.0155506589
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Si2H6 -0.5493713365 -0.0254708747
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Si2H6 -0.5493713365 -0.0254708747
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SiH2_1A1 -0.2736718366 -0.0089820201
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SiH2_1A1 -0.2736718366 -0.0089820201
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SiH2_3B1 -0.2728468508 -0.0083782513
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SiH2_3B1 -0.2728468508 -0.0083782513
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SiH3 -0.2738183016 -0.0104917213
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SiH3 -0.2738183016 -0.0104917213
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SiH4 -0.2742005187 -0.0122163017
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SiH4 -0.2742005187 -0.0122163017
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SiO -0.3369993833 -0.0409579691
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SiO -0.3369993833 -0.0409579691
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