added Big_data/Small_core vdz and vtz
This commit is contained in:
Emmanuel Giner
parent
99487da7ac
commit
433d4b9b43
49
Big_data/Small_core/produce_data_DFT.py
Executable file
49
Big_data/Small_core/produce_data_DFT.py
Executable file
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@ -0,0 +1,49 @@
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#!/usr/bin/env python2
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import sys
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basis = sys.argv[1]
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filecc = "data_CC_"+basis+"_g09"
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fileLDA = "data_LDA_"+basis
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filePBE = "data_PBE_"+basis
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cc = []
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LDA_ful = []
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LDA_val = []
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PBE_ful = []
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PBE_val = []
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system = []
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with open(filecc, "r") as fp:
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for line in fp:
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a=line.split()
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system.append(a[0])
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b = a[1].replace("D","E")
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cc.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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a=line.split()
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LDA_ful.append(float(a[1]))
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LDA_val.append(float(a[2]))
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with open(filePBE, "r") as fp:
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for line in fp:
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a=line.split()
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PBE_ful.append(float(a[1]))
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PBE_val.append(float(a[2]))
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file_output_cc = open("data_CC_"+basis,"w+")
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file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
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file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
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file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
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file_output_PBE_val = open("data_CC+PBE_val_"+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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file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
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file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[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_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
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icount += 1
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68
Big_data/Small_core/vdz/data_CC+LDA_ful_vdz
Normal file
68
Big_data/Small_core/vdz/data_CC+LDA_ful_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6585367019
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BeH -15.2341631887
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C -37.8211849598
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C2H2 -77.2581698358
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C2H4 -78.5111367958
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C2H6 -79.7472426292
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CH -38.4484440051
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CH2_1A1 -39.0976100576
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CH2_3B1 -39.1131168736
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CH3 -39.7955460097
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CH3Cl -499.856546292
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CH4 -40.4729339549
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CN -92.6420235436
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CO -113.223677462
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CO2 -188.421149243
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CS -435.987262217
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Cl -459.929075624
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Cl2 -919.931373159
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ClF -559.645313655
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ClO -535.00619085
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F -99.6418811137
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F2 -199.330038626
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H -0.49927840342
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H2CO -114.397647946
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H2O -76.3516144356
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H2O2 -151.404552491
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H2S -399.185951276
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H3COH -115.60907588
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H3CSH -438.455768152
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HCN -93.3469170227
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HCO -113.749080438
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HCl -460.591276889
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HF -100.351580161
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HOCl -535.668098279
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Li -7.4690972535
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Li2 -14.9761774069
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LiF -107.317896109
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LiH -8.0566869146
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Mg -199.897883157
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N -54.5501211417
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N2 -109.443220622
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N2H4 -111.758051376
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NH -55.173079881
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NH2 -55.8230688555
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NH3 -56.5000381013
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NO -129.7800244
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Na -162.101631346
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Na2 -324.22916976
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NaCl -622.178075245
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O -75.0029322186
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O2 -150.181475044
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OH -75.6617902456
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P -341.078973312
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P2 -682.320507307
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PH2 -342.309669045
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PH3 -342.943876575
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S -397.909076387
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S2 -795.958629418
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SO -473.075016278
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SO2 -548.236408512
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Si -289.191690165
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Si2 -578.489240447
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Si2H6 -582.197488102
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SiH2_1A1 -290.420613984
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SiH2_3B1 -290.388421133
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SiH3 -291.038126864
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SiH4 -291.687936253
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SiO -364.466472522
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68
Big_data/Small_core/vdz/data_CC+LDA_val_vdz
Normal file
68
Big_data/Small_core/vdz/data_CC+LDA_val_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6585367019
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BeH -15.2341631887
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C -37.7799460997
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C2H2 -77.1785550799
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C2H4 -78.4316810646
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C2H6 -79.6681952545
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CH -38.4080129729
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CH2_1A1 -39.0576845121
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CH2_3B1 -39.0729108048
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CH3 -39.7558591013
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CH3Cl -499.550446112
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CH4 -40.4335852239
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CN -92.560756276
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CO -113.141862569
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CO2 -188.298660364
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CS -435.6835691
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Cl -459.661869672
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Cl2 -919.397722524
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ClF -559.336866157
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ClO -534.697773347
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F -99.5998611677
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F2 -199.246377623
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H -0.49927840342
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H2CO -114.316603431
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H2O -76.3102485592
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H2O2 -151.321635677
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H2S -398.923521655
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H3COH -115.528289028
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H3CSH -438.153580163
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HCN -93.2661588992
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HCO -113.66762539
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HCl -460.324974709
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HF -100.309792543
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HOCl -535.360042947
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Li -7.4690972535
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Li2 -14.9761774069
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LiF -107.276194805
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LiH -8.0566869146
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Mg -199.856082685
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N -54.5078444596
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N2 -109.361217497
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N2H4 -111.67676909
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NH -55.131600082
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NH2 -55.7821887495
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NH3 -56.4595349876
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NO -129.6974238
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Na -162.059382352
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Na2 -324.144663085
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NaCl -621.869389023
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O -74.9606910008
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O2 -150.098139567
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OH -75.6201249915
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P -340.817463985
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P2 -681.800225026
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PH2 -342.050132067
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PH3 -342.685212208
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S -397.64474826
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S2 -795.431444492
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SO -472.770285528
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SO2 -547.892163472
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Si -288.93336639
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Si2 -577.974114516
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Si2H6 -581.686086441
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SiH2_1A1 -290.165032205
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SiH2_3B1 -290.132719441
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SiH3 -290.781821079
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SiH4 -291.432394629
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SiO -364.167752667
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68
Big_data/Small_core/vdz/data_CC+PBE_ful_vdz
Normal file
68
Big_data/Small_core/vdz/data_CC+PBE_ful_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6547566354
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BeH -15.2300587419
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C -37.8170739381
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C2H2 -77.2582489361
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C2H4 -78.5107080767
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C2H6 -79.7462375548
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CH -38.4459248392
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CH2_1A1 -39.0962303183
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CH2_3B1 -39.110569227
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CH3 -39.7941840699
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CH3Cl -499.921290905
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CH4 -40.4722310645
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CN -92.6441143378
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CO -113.230863367
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CO2 -188.437038443
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CS -436.045361832
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Cl -459.992456388
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Cl2 -920.061662122
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ClF -559.722432012
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ClO -535.077050521
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F -99.6516388803
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F2 -199.353177494
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H -0.49927840342
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H2CO -114.404916307
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H2O -76.3584708572
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H2O2 -151.417913223
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H2S -399.243521978
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H3COH -115.615880083
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H3CSH -438.513289059
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HCN -93.3503745793
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HCO -113.755635011
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HCl -460.656071482
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HF -100.36371737
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HOCl -535.740006104
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Li -7.4657074109
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Li2 -14.9687869694
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LiF -107.325183863
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LiH -8.0521009602
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Mg -199.934321462
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N -54.546785273
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N2 -109.450301835
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N2H4 -111.7636117
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NH -55.1723142021
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NH2 -55.8242617154
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NH3 -56.5026027685
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NO -129.789216183
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Na -162.132745985
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Na2 -324.29111598
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NaCl -622.272736804
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O -75.0054878231
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O2 -150.192730769
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OH -75.6667848148
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P -341.128118524
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P2 -682.424997725
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PH2 -342.360261951
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PH3 -342.995009872
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S -397.964462663
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S2 -796.073839775
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SO -473.138799708
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SO2 -548.310897655
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Si -289.236508062
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Si2 -578.58123339
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Si2H6 -582.289163609
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SiH2_1A1 -290.466416218
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SiH2_3B1 -290.433963242
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SiH3 -291.083280709
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SiH4 -291.733271519
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SiO -364.519752367
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68
Big_data/Small_core/vdz/data_CC+PBE_val_vdz
Normal file
68
Big_data/Small_core/vdz/data_CC+PBE_val_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.6547566354
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BeH -15.2300587419
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C -37.7769856876
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C2H2 -77.1804343242
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C2H4 -78.433121446
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C2H6 -79.6689947351
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CH -38.4066115013
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CH2_1A1 -39.0573509975
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CH2_3B1 -39.0712701227
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CH3 -39.7553991269
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CH3Cl -499.550690059
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CH4 -40.4337214769
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CN -92.564387757
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CO -113.150214198
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CO2 -188.315562936
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CS -435.682809149
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Cl -459.659943349
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Cl2 -919.397194851
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ClF -559.348742255
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ClO -534.703187344
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F -99.6096596349
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F2 -199.269685243
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H -0.49927840342
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H2CO -114.324866204
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H2O -76.3172348737
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H2O2 -151.33523087
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H2S -398.921042282
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H3COH -115.536151905
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H3CSH -438.152055113
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HCN -93.2708378278
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HCO -113.675317145
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HCl -460.324278924
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HF -100.322204219
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HOCl -535.366645568
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Li -7.4657074109
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Li2 -14.9687869694
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LiF -107.283820433
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LiH -8.0521009602
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Mg -199.905632425
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N -54.504132476
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N2 -109.369066593
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N2H4 -111.683179286
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NH -55.1309285421
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NH2 -55.783673742
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NH3 -56.4624380292
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NO -129.707147671
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Na -162.103959558
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Na2 -324.233410056
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NaCl -621.91219491
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O -74.9628973433
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O2 -150.109591855
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OH -75.625113448
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P -340.812674149
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P2 -681.796195533
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PH2 -342.04633609
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PH3 -342.681708166
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S -397.640515222
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S2 -795.427282604
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SO -472.774401395
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SO2 -547.906800012
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Si -288.929922073
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Si2 -577.969084699
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Si2H6 -581.679448471
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SiH2_1A1 -290.161815661
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SiH2_3B1 -290.129320513
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SiH3 -290.778033974
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SiH4 -291.428507048
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SiO -364.172229488
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68
Big_data/Small_core/vdz/data_CC_vdz
Normal file
68
Big_data/Small_core/vdz/data_CC_vdz
Normal file
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@ -0,0 +1,68 @@
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Be -14.617407091
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BeH -15.189023417
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C -37.761544865
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C2H2 -77.113273948
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C2H4 -78.359380237
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C2H6 -79.587822404
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CH -38.381408096
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CH2_1A1 -39.024241464
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CH2_3B1 -39.043435391
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CH3 -39.718327584
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CH3Cl -499.44799043
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CH4 -40.390005577
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CN -92.494026424
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CO -113.05825014
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CO2 -188.15391479
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CS -435.61242502
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Cl -459.60393548
|
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Cl2 -919.27447645
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ClF -559.20124066
|
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ClO -534.58133325
|
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F -99.529318723
|
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F2 -199.09979892
|
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H -0.49927840342
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H2CO -114.22281266
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H2O -76.243286487
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H2O2 -151.19763241
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H2S -398.87177732
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H3COH -115.42509734
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H3CSH -438.06400707
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HCN -93.192342839
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HCO -113.57990137
|
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HCl -460.26022714
|
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HF -100.23009882
|
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HOCl -535.23635025
|
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Li -7.4326375328
|
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Li2 -14.901426259
|
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LiF -107.15720651
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LiH -8.0147734794
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Mg -199.64469782
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N -54.479943912
|
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N2 -109.27927631
|
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N2H4 -111.57502844
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NH -55.093207953
|
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NH2 -55.734925923
|
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NH3 -56.404875439
|
||||
NO -129.60178664
|
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Na -161.85421262
|
||||
Na2 -323.7333739
|
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NaCl -621.59508922
|
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O -74.911545036
|
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O2 -149.9890392
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OH -75.561179481
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P -340.79689897
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P2 -681.73663802
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PH2 -342.01531772
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PH3 -342.64502313
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S -397.60600156
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S2 -795.34268648
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SO -472.67053718
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SO2 -547.72771997
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Si -288.92017927
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Si2 -577.93847477
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Si2H6 -581.62508454
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SiH2_1A1 -290.14353545
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SiH2_3B1 -290.11369338
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SiH3 -290.75475036
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SiH4 -291.39979115
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SiO -364.0885635
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68
Big_data/Small_core/vdz/data_CC_vdz_g09
Normal file
68
Big_data/Small_core/vdz/data_CC_vdz_g09
Normal file
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@ -0,0 +1,68 @@
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Be -0.14617407091D+02
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BeH -0.15189023417D+02
|
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C -0.37761544865D+02
|
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C2H2 -0.77113273948D+02
|
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C2H4 -0.78359380237D+02
|
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C2H6 -0.79587822404D+02
|
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CH -0.38381408096D+02
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CH2_1A1 -0.39024241464D+02
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CH2_3B1 -0.39043435391D+02
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CH3 -0.39718327584D+02
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CH3Cl -0.49944799043D+03
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CH4 -0.40390005577D+02
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CN -0.92494026424D+02
|
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CO -0.11305825014D+03
|
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CO2 -0.18815391479D+03
|
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CS -0.43561242502D+03
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Cl -0.45960393548D+03
|
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Cl2 -0.91927447645D+03
|
||||
ClF -0.55920124066D+03
|
||||
ClO -0.53458133325D+03
|
||||
F -0.99529318723D+02
|
||||
F2 -0.19909979892D+03
|
||||
H -0.499278403420
|
||||
H2CO -0.11422281266D+03
|
||||
H2O -0.76243286487D+02
|
||||
H2O2 -0.15119763241D+03
|
||||
H2S -0.39887177732D+03
|
||||
H3COH -0.11542509734D+03
|
||||
H3CSH -0.43806400707D+03
|
||||
HCN -0.93192342839D+02
|
||||
HCO -0.11357990137D+03
|
||||
HCl -0.46026022714D+03
|
||||
HF -0.10023009882D+03
|
||||
HOCl -0.53523635025D+03
|
||||
Li -0.74326375328D+01
|
||||
Li2 -0.14901426259D+02
|
||||
LiF -0.10715720651D+03
|
||||
LiH -0.80147734794D+01
|
||||
Mg -0.19964469782D+03
|
||||
N -0.54479943912D+02
|
||||
N2 -0.10927927631D+03
|
||||
N2H4 -0.11157502844D+03
|
||||
NH -0.55093207953D+02
|
||||
NH2 -0.55734925923D+02
|
||||
NH3 -0.56404875439D+02
|
||||
NO -0.12960178664D+03
|
||||
Na -0.16185421262D+03
|
||||
Na2 -0.32373337390D+03
|
||||
NaCl -0.62159508922D+03
|
||||
O -0.74911545036D+02
|
||||
O2 -0.14998903920D+03
|
||||
OH -0.75561179481D+02
|
||||
P -0.34079689897D+03
|
||||
P2 -0.68173663802D+03
|
||||
PH2 -0.34201531772D+03
|
||||
PH3 -0.34264502313D+03
|
||||
S -0.39760600156D+03
|
||||
S2 -0.79534268648D+03
|
||||
SO -0.47267053718D+03
|
||||
SO2 -0.54772771997D+03
|
||||
Si -0.28892017927D+03
|
||||
Si2 -0.57793847477D+03
|
||||
Si2H6 -0.58162508454D+03
|
||||
SiH2_1A1 -0.29014353545D+03
|
||||
SiH2_3B1 -0.29011369338D+03
|
||||
SiH3 -0.29075475036D+03
|
||||
SiH4 -0.29139979115D+03
|
||||
SiO -0.36408856350D+03
|
||||
68
Big_data/Small_core/vdz/data_HF_vdz
Normal file
68
Big_data/Small_core/vdz/data_HF_vdz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.57233763095975
|
||||
BeH -15.14944105168636
|
||||
C -37.68241788147697
|
||||
C2H2 -76.82592334985850
|
||||
C2H4 -78.04007549141934
|
||||
C2H6 -79.23490630991868
|
||||
CH -38.26868990365019
|
||||
CH2_1A1 -38.88078815371200
|
||||
CH2_3B1 -38.92143147431442
|
||||
CH3 -39.55963426168379
|
||||
CH3Cl -499.1177963325864
|
||||
CH4 -40.19870886803566
|
||||
CN -92.19643276876862
|
||||
CO -112.7490226770811
|
||||
CO2 -187.6505541073124
|
||||
CS -435.3295163334384
|
||||
Cl -459.4671805871486
|
||||
Cl2 -918.9609463729460
|
||||
ClF -558.8441089581622
|
||||
ClO -534.2511260050380
|
||||
F -99.37186194017748
|
||||
F2 -198.6875949837574
|
||||
H -0.4992784034195832
|
||||
H2CO -113.8764549841933
|
||||
H2O -76.02652628003464
|
||||
H2O2 -150.7842105444468
|
||||
H2S -398.6945595492011
|
||||
H3COH -115.0491170646377
|
||||
H3CSH -437.7255345912816
|
||||
HCN -92.88339434576352
|
||||
HCO -113.2535258863265
|
||||
HCl -460.0894235831447
|
||||
HF -100.0193125151421
|
||||
HOCl -534.8727072271466
|
||||
Li -7.432419879674312
|
||||
Li2 -14.86982098302954
|
||||
LiF -106.9451229522251
|
||||
LiH -7.983683496756070
|
||||
Mg -199.6082970287379
|
||||
N -54.38841423703824
|
||||
N2 -108.9539745907070
|
||||
N2H4 -111.1860522419988
|
||||
NH -54.95942922664231
|
||||
NH2 -55.56260364644868
|
||||
NH3 -56.19550776567755
|
||||
NO -129.2535768586835
|
||||
Na -161.8530266435598
|
||||
Na2 -323.7040563975581
|
||||
NaCl -621.4336177391896
|
||||
O -74.78751307466443
|
||||
O2 -149.6082988699372
|
||||
OH -75.38981150133118
|
||||
P -340.7090141166056
|
||||
P2 -681.4656970633152
|
||||
PH2 -341.8674853239523
|
||||
PH3 -342.4703440857542
|
||||
S -397.4928397494306
|
||||
S2 -795.0493355261214
|
||||
SO -472.3325188309178
|
||||
SO2 -547.1786171115622
|
||||
Si -288.8464369232282
|
||||
Si2 -577.7563198549419
|
||||
Si2H6 -581.3390743613608
|
||||
SiH2_1A1 -290.0186293380384
|
||||
SiH2_3B1 -290.0098623342276
|
||||
SiH3 -290.6236219752521
|
||||
SiH4 -291.2428881740005
|
||||
SiO -363.7898701633387
|
||||
68
Big_data/Small_core/vdz/data_HF_vdz_g09
Normal file
68
Big_data/Small_core/vdz/data_HF_vdz_g09
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.5723376310
|
||||
BeH -15.1494410529
|
||||
C -37.6824178815
|
||||
C2H2 -76.8259233629
|
||||
C2H4 -78.0400754939
|
||||
C2H6 -79.2349063082
|
||||
CH -38.2686899031
|
||||
CH2_1A1 -38.8807881466
|
||||
CH2_3B1 -38.9214314737
|
||||
CH3 -39.5596342594
|
||||
CH3Cl -499.117796154
|
||||
CH4 -40.1987088666
|
||||
CN -92.1964327314
|
||||
CO -112.749022634
|
||||
CO2 -187.650554012
|
||||
CS -435.329516174
|
||||
Cl -459.467180438
|
||||
Cl2 -918.960946061
|
||||
ClF -558.844108818
|
||||
ClO -534.251125842
|
||||
F -99.3718619401
|
||||
F2 -198.687594974
|
||||
H -0.499278403420
|
||||
H2CO -113.876455008
|
||||
H2O -76.0265262687
|
||||
H2O2 -150.784210559
|
||||
H2S -398.694559396
|
||||
H3COH -115.049117052
|
||||
H3CSH -437.725534429
|
||||
HCN -92.8833943535
|
||||
HCO -113.253525917
|
||||
HCl -460.089423421
|
||||
HF -100.019312518
|
||||
HOCl -534.872707056
|
||||
Li -7.43241987968
|
||||
Li2 -14.8698209829
|
||||
LiF -106.945122949
|
||||
LiH -7.98368349655
|
||||
Mg -199.608296959
|
||||
N -54.3884142370
|
||||
N2 -108.953974619
|
||||
N2H4 -111.186052245
|
||||
NH -54.9594292312
|
||||
NH2 -55.5626036604
|
||||
NH3 -56.1955077685
|
||||
NO -129.253576814
|
||||
Na -161.853026642
|
||||
Na2 -323.704056379
|
||||
NaCl -621.433617551
|
||||
O -74.7875130746
|
||||
O2 -149.608298930
|
||||
OH -75.3898114897
|
||||
P -340.709013984
|
||||
P2 -681.465696773
|
||||
PH2 -341.867485182
|
||||
PH3 -342.470343938
|
||||
S -397.492839610
|
||||
S2 -795.049335221
|
||||
SO -472.332518694
|
||||
SO2 -547.178616963
|
||||
Si -288.846436796
|
||||
Si2 -577.756319584
|
||||
Si2H6 -581.339074077
|
||||
SiH2_1A1 -290.018350426
|
||||
SiH2_3B1 -290.009753270
|
||||
SiH3 -290.623621842
|
||||
SiH4 -291.242888037
|
||||
SiO -363.789870034
|
||||
68
Big_data/Small_core/vdz/data_LDA_vdz
Normal file
68
Big_data/Small_core/vdz/data_LDA_vdz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -0.0411296109 -0.0411296109
|
||||
BeH -0.0451397717 -0.0451397717
|
||||
C -0.0596400948 -0.0184012347
|
||||
C2H2 -0.1448958878 -0.0652811319
|
||||
C2H4 -0.1517565588 -0.0723008276
|
||||
C2H6 -0.1594202252 -0.0803728505
|
||||
CH -0.0670359091 -0.0266048769
|
||||
CH2_1A1 -0.0733685936 -0.0334430481
|
||||
CH2_3B1 -0.0696814826 -0.0294754138
|
||||
CH3 -0.0772184257 -0.0375315173
|
||||
CH3Cl -0.4085558624 -0.1024556819
|
||||
CH4 -0.0829283779 -0.0435796469
|
||||
CN -0.1479971196 -0.0667298520
|
||||
CO -0.1654273215 -0.0836124285
|
||||
CO2 -0.2672344533 -0.1447455736
|
||||
CS -0.3748371970 -0.0711440795
|
||||
Cl -0.3251401441 -0.0579341920
|
||||
Cl2 -0.6568967089 -0.1232460738
|
||||
ClF -0.4440729953 -0.1356254968
|
||||
ClO -0.4248576002 -0.1164400971
|
||||
F -0.1125623907 -0.0705424447
|
||||
F2 -0.2302397062 -0.1465787028
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1748352859 -0.0937907711
|
||||
H2O -0.1083279486 -0.0669620722
|
||||
H2O2 -0.2069200812 -0.1240032674
|
||||
H2S -0.3141739560 -0.0517443352
|
||||
H3COH -0.1839785398 -0.1031916885
|
||||
H3CSH -0.3917610816 -0.0895730926
|
||||
HCN -0.1545741837 -0.0738160602
|
||||
HCO -0.1691790677 -0.0877240197
|
||||
HCl -0.3310497494 -0.0647475685
|
||||
HF -0.1214813406 -0.0796937228
|
||||
HOCl -0.4317480291 -0.1236926972
|
||||
Li -0.0364597207 -0.0364597207
|
||||
Li2 -0.0747511479 -0.0747511479
|
||||
LiF -0.1606895994 -0.1189882948
|
||||
LiH -0.0419134352 -0.0419134352
|
||||
Mg -0.2531853369 -0.2113848654
|
||||
N -0.0701772297 -0.0279005476
|
||||
N2 -0.1639443118 -0.0819411870
|
||||
N2H4 -0.1830229364 -0.1017406503
|
||||
NH -0.0798719280 -0.0383921290
|
||||
NH2 -0.0881429325 -0.0472628265
|
||||
NH3 -0.0951626623 -0.0546595486
|
||||
NO -0.1782377596 -0.0956371596
|
||||
Na -0.2474187261 -0.2051697323
|
||||
Na2 -0.4957958603 -0.4112891849
|
||||
NaCl -0.5829860248 -0.2742998032
|
||||
O -0.0913871826 -0.0491459648
|
||||
O2 -0.1924358435 -0.1091003668
|
||||
OH -0.1006107646 -0.0589455105
|
||||
P -0.2820743418 -0.0205650148
|
||||
P2 -0.5838692875 -0.0635870062
|
||||
PH2 -0.2943513251 -0.0348143475
|
||||
PH3 -0.2988534453 -0.0401890780
|
||||
S -0.3030748271 -0.0387466998
|
||||
S2 -0.6159429379 -0.0887580120
|
||||
SO -0.4044790978 -0.0997483477
|
||||
SO2 -0.5086885425 -0.1644435016
|
||||
Si -0.2715108952 -0.0131871202
|
||||
Si2 -0.5507656768 -0.0356397461
|
||||
Si2H6 -0.5724035623 -0.0610019011
|
||||
SiH2_1A1 -0.2770785343 -0.0214967547
|
||||
SiH2_3B1 -0.2747277534 -0.0190260608
|
||||
SiH3 -0.2833765038 -0.0270707189
|
||||
SiH4 -0.2881451031 -0.0326034795
|
||||
SiO -0.3779090216 -0.0791891674
|
||||
68
Big_data/Small_core/vdz/data_PBE_vdz
Normal file
68
Big_data/Small_core/vdz/data_PBE_vdz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -0.0373495444 -0.0373495444
|
||||
BeH -0.0410353249 -0.0410353249
|
||||
C -0.0555290731 -0.0154408226
|
||||
C2H2 -0.1449749881 -0.0671603762
|
||||
C2H4 -0.1513278397 -0.0737412090
|
||||
C2H6 -0.1584151508 -0.0811723311
|
||||
CH -0.0645167432 -0.0252034053
|
||||
CH2_1A1 -0.0719888543 -0.0331095335
|
||||
CH2_3B1 -0.0671338360 -0.0278347317
|
||||
CH3 -0.0758564859 -0.0370715429
|
||||
CH3Cl -0.4733004748 -0.1026996287
|
||||
CH4 -0.0822254875 -0.0437158999
|
||||
CN -0.1500879138 -0.0703613330
|
||||
CO -0.1726132269 -0.0919640581
|
||||
CO2 -0.2831236534 -0.1616481462
|
||||
CS -0.4329368116 -0.0703841291
|
||||
Cl -0.3885209083 -0.0560078694
|
||||
Cl2 -0.7871856722 -0.1227184008
|
||||
ClF -0.5211913520 -0.1475015946
|
||||
ClO -0.4957172706 -0.1218540945
|
||||
F -0.1223201573 -0.0803409119
|
||||
F2 -0.2533785738 -0.1698863231
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1821036470 -0.1020535445
|
||||
H2O -0.1151843702 -0.0739483867
|
||||
H2O2 -0.2202808130 -0.1375984600
|
||||
H2S -0.3717446584 -0.0492649617
|
||||
H3COH -0.1907827429 -0.1110545651
|
||||
H3CSH -0.4492819889 -0.0880480425
|
||||
HCN -0.1580317403 -0.0784949888
|
||||
HCO -0.1757336411 -0.0954157746
|
||||
HCl -0.3958443424 -0.0640517843
|
||||
HF -0.1336185503 -0.0921053995
|
||||
HOCl -0.5036558536 -0.1302953182
|
||||
Li -0.0330698781 -0.0330698781
|
||||
Li2 -0.0673607104 -0.0673607104
|
||||
LiF -0.1679773531 -0.1266139230
|
||||
LiH -0.0373274808 -0.0373274808
|
||||
Mg -0.2896236416 -0.2609346054
|
||||
N -0.0668413610 -0.0241885640
|
||||
N2 -0.1710255251 -0.0897902826
|
||||
N2H4 -0.1885832595 -0.1081508455
|
||||
NH -0.0791062491 -0.0377205891
|
||||
NH2 -0.0893357924 -0.0487478190
|
||||
NH3 -0.0977273295 -0.0575625902
|
||||
NO -0.1874295428 -0.1053610308
|
||||
Na -0.2785333650 -0.2497469380
|
||||
Na2 -0.5577420799 -0.5000361560
|
||||
NaCl -0.6776475844 -0.3171056901
|
||||
O -0.0939427871 -0.0513523073
|
||||
O2 -0.2036915694 -0.1205526547
|
||||
OH -0.1056053338 -0.0639339670
|
||||
P -0.3312195545 -0.0157751787
|
||||
P2 -0.6883597046 -0.0595575128
|
||||
PH2 -0.3449442313 -0.0310183698
|
||||
PH3 -0.3499867422 -0.0366850358
|
||||
S -0.3584611026 -0.0345136617
|
||||
S2 -0.7311532954 -0.0845961237
|
||||
SO -0.4682625281 -0.1038642151
|
||||
SO2 -0.5831776854 -0.1790800416
|
||||
Si -0.3163287916 -0.0097428029
|
||||
Si2 -0.6427586203 -0.0306099293
|
||||
Si2H6 -0.6640790687 -0.0543639312
|
||||
SiH2_1A1 -0.3228807680 -0.0182802113
|
||||
SiH2_3B1 -0.3202698623 -0.0156271327
|
||||
SiH3 -0.3285303494 -0.0232836139
|
||||
SiH4 -0.3334803690 -0.0287158979
|
||||
SiO -0.4311888674 -0.0836659882
|
||||
49
Big_data/Small_core/vdz/produce_data_DFT.py
Executable file
49
Big_data/Small_core/vdz/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
|
||||
68
Big_data/Small_core/vtz/data_CC+LDA_ful_vtz
Normal file
68
Big_data/Small_core/vtz/data_CC+LDA_ful_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6565890978
|
||||
BeH -15.2362237609
|
||||
C -37.8296233581
|
||||
C2H2 -77.3028946181
|
||||
C2H4 -78.5566487937
|
||||
C2H6 -79.7955180805
|
||||
CH -38.462916112
|
||||
CH2_1A1 -39.117229349
|
||||
CH2_3B1 -39.1326592636
|
||||
CH3 -39.8197381036
|
||||
CH3Cl -499.93143199
|
||||
CH4 -40.4997535496
|
||||
CN -92.6835549754
|
||||
CO -113.281652588
|
||||
CO2 -188.52836895
|
||||
CS -436.042179865
|
||||
Cl -459.974412249
|
||||
Cl2 -920.036519686
|
||||
ClF -559.765633866
|
||||
ClO -535.109618727
|
||||
F -99.6992808274
|
||||
F2 -199.456635299
|
||||
H -0.499809811302
|
||||
H2CO -114.464571139
|
||||
H2O -76.4076268631
|
||||
H2O2 -151.505317949
|
||||
H2S -399.232852461
|
||||
H3COH -115.685221679
|
||||
H3CSH -438.526608912
|
||||
HCN -93.3955209053
|
||||
HCO -113.811981408
|
||||
HCl -460.642603874
|
||||
HF -100.421616092
|
||||
HOCl -535.772962244
|
||||
Li -7.4713065405
|
||||
Li2 -14.9815014356
|
||||
LiF -107.388379424
|
||||
LiH -8.0633701183
|
||||
Mg -199.903988539
|
||||
N -54.5697916625
|
||||
N2 -109.498694979
|
||||
N2H4 -111.831555415
|
||||
NH -55.2004536427
|
||||
NH2 -55.8575938553
|
||||
NH3 -56.5409365602
|
||||
NO -129.849662651
|
||||
Na -162.104742749
|
||||
Na2 -324.236810896
|
||||
NaCl -622.232733754
|
||||
O -75.0410381372
|
||||
O2 -150.269147213
|
||||
OH -75.7092784854
|
||||
P -341.105615427
|
||||
P2 -682.389730116
|
||||
PH2 -342.347353511
|
||||
PH3 -342.98580611
|
||||
S -397.9452532
|
||||
S2 -796.046524019
|
||||
SO -473.175638957
|
||||
SO2 -548.41277051
|
||||
Si -289.221796293
|
||||
Si2 -578.561632648
|
||||
Si2H6 -582.289023699
|
||||
SiH2_1A1 -290.460285991
|
||||
SiH2_3B1 -290.426524693
|
||||
SiH3 -291.080857991
|
||||
SiH4 -291.734388988
|
||||
SiO -364.560671052
|
||||
68
Big_data/Small_core/vtz/data_CC+LDA_val_vtz
Normal file
68
Big_data/Small_core/vtz/data_CC+LDA_val_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6565890978
|
||||
BeH -15.2362237609
|
||||
C -37.7977222662
|
||||
C2H2 -77.246770887
|
||||
C2H4 -78.5010569385
|
||||
C2H6 -79.7407889522
|
||||
CH -38.432752425
|
||||
CH2_1A1 -39.0882233932
|
||||
CH2_3B1 -39.1039180954
|
||||
CH3 -39.7918485343
|
||||
CH3Cl -499.663700787
|
||||
CH4 -40.4725050269
|
||||
CN -92.6235744609
|
||||
CO -113.22101458
|
||||
CO2 -188.438927414
|
||||
CS -435.77333899
|
||||
Cl -459.733148397
|
||||
Cl2 -919.555584485
|
||||
ClF -559.493682804
|
||||
ClO -534.837606249
|
||||
F -99.6672352871
|
||||
F2 -199.393366775
|
||||
H -0.499809811302
|
||||
H2CO -114.406054866
|
||||
H2O -76.3771453612
|
||||
H2O2 -151.443765783
|
||||
H2S -398.995114909
|
||||
H3COH -115.627363033
|
||||
H3CSH -438.261392883
|
||||
HCN -93.3373886704
|
||||
HCO -113.752339025
|
||||
HCl -460.402282789
|
||||
HF -100.390391799
|
||||
HOCl -535.501728037
|
||||
Li -7.4713065405
|
||||
Li2 -14.9815014356
|
||||
LiF -107.357067436
|
||||
LiH -8.0633701183
|
||||
Mg -199.862556215
|
||||
N -54.537436443
|
||||
N2 -109.43859337
|
||||
N2H4 -111.772983679
|
||||
NH -55.1694840377
|
||||
NH2 -55.8276371296
|
||||
NH3 -56.5119322351
|
||||
NO -129.788337033
|
||||
Na -162.063397678
|
||||
Na2 -324.154163636
|
||||
NaCl -621.951096298
|
||||
O -75.0087544567
|
||||
O2 -150.206771921
|
||||
OH -75.6780145222
|
||||
P -340.87016526
|
||||
P2 -681.921859154
|
||||
PH2 -342.114247329
|
||||
PH3 -342.753987668
|
||||
S -397.705297212
|
||||
S2 -795.569053059
|
||||
SO -472.90568292
|
||||
SO2 -548.113719666
|
||||
Si -288.993347771
|
||||
Si2 -578.106734743
|
||||
Si2H6 -581.840969554
|
||||
SiH2_1A1 -290.236183091
|
||||
SiH2_3B1 -290.202734814
|
||||
SiH3 -290.855608924
|
||||
SiH4 -291.510575039
|
||||
SiO -364.30202978
|
||||
68
Big_data/Small_core/vtz/data_CC+PBE_ful_vtz
Normal file
68
Big_data/Small_core/vtz/data_CC+PBE_ful_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6563207949
|
||||
BeH -15.2360381994
|
||||
C -37.8306737028
|
||||
C2H2 -77.306577058
|
||||
C2H4 -78.5599438337
|
||||
C2H6 -79.7983925961
|
||||
CH -38.464386231
|
||||
CH2_1A1 -39.1187911742
|
||||
CH2_3B1 -39.1339942829
|
||||
CH3 -39.8210150862
|
||||
CH3Cl -500.000591732
|
||||
CH4 -40.5009401182
|
||||
CN -92.689149989
|
||||
CO -113.290006988
|
||||
CO2 -188.542965182
|
||||
CS -436.106290831
|
||||
Cl -460.041617466
|
||||
Cl2 -920.171818273
|
||||
ClF -559.842125086
|
||||
ClO -535.182730835
|
||||
F -99.7074947798
|
||||
F2 -199.474165398
|
||||
H -0.499809811302
|
||||
H2CO -114.472371145
|
||||
H2O -76.4131805313
|
||||
H2O2 -151.516559414
|
||||
H2S -399.294461052
|
||||
H3COH -115.692447182
|
||||
H3CSH -438.589829076
|
||||
HCN -93.4012957079
|
||||
HCO -113.8198866
|
||||
HCl -460.710097152
|
||||
HF -100.430383423
|
||||
HOCl -535.846220951
|
||||
Li -7.4699242911
|
||||
Li2 -14.9786164102
|
||||
LiF -107.395274352
|
||||
LiH -8.0617668738
|
||||
Mg -199.944530363
|
||||
N -54.5717536449
|
||||
N2 -109.506407492
|
||||
N2H4 -111.838200869
|
||||
NH -55.2030417435
|
||||
NH2 -55.86053936
|
||||
NH3 -56.5440499026
|
||||
NO -129.859035187
|
||||
Na -162.138964357
|
||||
Na2 -324.305615978
|
||||
NaCl -622.333926453
|
||||
O -75.0455466813
|
||||
O2 -150.279950845
|
||||
OH -75.7144389575
|
||||
P -341.161653032
|
||||
P2 -682.503081626
|
||||
PH2 -342.403700288
|
||||
PH3 -343.042256715
|
||||
S -398.006355757
|
||||
S2 -796.169904687
|
||||
SO -473.242836076
|
||||
SO2 -548.486918336
|
||||
Si -289.272579691
|
||||
Si2 -578.663467702
|
||||
Si2H6 -582.39097566
|
||||
SiH2_1A1 -290.511886912
|
||||
SiH2_3B1 -290.478119019
|
||||
SiH3 -291.131847818
|
||||
SiH4 -291.785369781
|
||||
SiO -364.61740357
|
||||
68
Big_data/Small_core/vtz/data_CC+PBE_val_vtz
Normal file
68
Big_data/Small_core/vtz/data_CC+PBE_val_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.6563207949
|
||||
BeH -15.2360381994
|
||||
C -37.7959987455
|
||||
C2H2 -77.2441473283
|
||||
C2H4 -78.4980608379
|
||||
C2H6 -79.7373359498
|
||||
CH -38.4311672779
|
||||
CH2_1A1 -39.0866248267
|
||||
CH2_3B1 -39.1021287101
|
||||
CH3 -39.7900427865
|
||||
CH3Cl -499.659510112
|
||||
CH4 -40.4706115777
|
||||
CN -92.6213062433
|
||||
CO -113.219848541
|
||||
CO2 -188.437379308
|
||||
CS -435.76990631
|
||||
Cl -459.730315766
|
||||
Cl2 -919.550636086
|
||||
ClF -559.492217239
|
||||
ClO -534.834471827
|
||||
F -99.667733394
|
||||
F2 -199.395317064
|
||||
H -0.499809811302
|
||||
H2CO -114.404304342
|
||||
H2O -76.3763399462
|
||||
H2O2 -151.442452293
|
||||
H2S -398.992229018
|
||||
H3COH -115.625077158
|
||||
H3CSH -438.256966304
|
||||
HCN -93.3351293737
|
||||
HCO -113.750706757
|
||||
HCl -460.39961134
|
||||
HF -100.391233779
|
||||
HOCl -535.498602715
|
||||
Li -7.4699242911
|
||||
Li2 -14.9786164102
|
||||
LiF -107.35609058
|
||||
LiH -8.0617668738
|
||||
Mg -199.91447826
|
||||
N -54.5350911173
|
||||
N2 -109.436816036
|
||||
N2H4 -111.769907982
|
||||
NH -55.1674694675
|
||||
NH2 -55.8258262445
|
||||
NH3 -56.5101885371
|
||||
NO -129.786764412
|
||||
Na -162.109243109
|
||||
Na2 -324.245837229
|
||||
NaCl -621.993776088
|
||||
O -75.0072877371
|
||||
O2 -150.205173615
|
||||
OH -75.6769810433
|
||||
P -340.867611279
|
||||
P2 -681.917677214
|
||||
PH2 -342.111666169
|
||||
PH3 -342.751342184
|
||||
S -397.702224791
|
||||
S2 -795.563885837
|
||||
SO -472.902435277
|
||||
SO2 -548.110960708
|
||||
Si -288.991637529
|
||||
Si2 -578.103443582
|
||||
Si2H6 -581.83679657
|
||||
SiH2_1A1 -290.234569113
|
||||
SiH2_3B1 -290.201096114
|
||||
SiH3 -290.853554978
|
||||
SiH4 -291.50836251
|
||||
SiO -364.299746191
|
||||
68
Big_data/Small_core/vtz/data_CC_vtz
Normal file
68
Big_data/Small_core/vtz/data_CC_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.623790138
|
||||
BeH -15.202843607
|
||||
C -37.789505265
|
||||
C2H2 -77.218203819
|
||||
C2H4 -78.470474988
|
||||
C2H6 -79.707709453
|
||||
CH -38.421443509
|
||||
CH2_1A1 -39.07430589
|
||||
CH2_3B1 -39.091885105
|
||||
CH3 -39.77663803
|
||||
CH3Cl -499.61441006
|
||||
CH4 -40.455011914
|
||||
CN -92.592526984
|
||||
CO -113.18049059
|
||||
CO2 -188.36832234
|
||||
CS -435.7379497
|
||||
Cl -459.70281197
|
||||
Cl2 -919.49048961
|
||||
ClF -559.42416355
|
||||
ClO -534.77823144
|
||||
F -99.63219389
|
||||
F2 -199.3201331
|
||||
H -0.499809811302
|
||||
H2CO -114.36227281
|
||||
H2O -76.345747048
|
||||
H2O2 -151.38436654
|
||||
H2S -398.97032234
|
||||
H3COH -115.5806161
|
||||
H3CSH -438.22032214
|
||||
HCN -93.303509292
|
||||
HCO -113.71078275
|
||||
HCl -460.36931959
|
||||
HF -100.35134022
|
||||
HOCl -535.43952665
|
||||
Li -7.4460657819
|
||||
Li2 -14.930948732
|
||||
LiF -107.29124771
|
||||
LiH -8.0366472499
|
||||
Mg -199.6660607
|
||||
N -54.524861993
|
||||
N2 -109.39988962
|
||||
N2H4 -111.72768877
|
||||
NH -55.152444992
|
||||
NH2 -55.806923726
|
||||
NH3 -56.488209045
|
||||
NO -129.74213614
|
||||
Na -161.86981399
|
||||
Na2 -323.76908346
|
||||
NaCl -621.72250717
|
||||
O -74.984935661
|
||||
O2 -150.15336853
|
||||
OH -75.649992739
|
||||
P -340.8601283
|
||||
P2 -681.88990642
|
||||
PH2 -342.09864017
|
||||
PH3 -342.73634834
|
||||
S -397.68556974
|
||||
S2 -795.52296882
|
||||
SO -472.85570051
|
||||
SO2 -548.03165774
|
||||
Si -288.98707734
|
||||
Si2 -578.08943861
|
||||
Si2H6 -581.81525261
|
||||
SiH2_1A1 -290.22748478
|
||||
SiH2_3B1 -290.19514576
|
||||
SiH3 -290.84459767
|
||||
SiH4 -291.49745353
|
||||
SiO -364.26311148
|
||||
68
Big_data/Small_core/vtz/data_CC_vtz_g09
Normal file
68
Big_data/Small_core/vtz/data_CC_vtz_g09
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -0.14623790138D+02
|
||||
BeH -0.15202843607D+02
|
||||
C -0.37789505265D+02
|
||||
C2H2 -0.77218203819D+02
|
||||
C2H4 -0.78470474988D+02
|
||||
C2H6 -0.79707709453D+02
|
||||
CH -0.38421443509D+02
|
||||
CH2_1A1 -0.39074305890D+02
|
||||
CH2_3B1 -0.39091885105D+02
|
||||
CH3 -0.39776638030D+02
|
||||
CH3Cl -0.49961441006D+03
|
||||
CH4 -0.40455011914D+02
|
||||
CN -0.92592526984D+02
|
||||
CO -0.11318049059D+03
|
||||
CO2 -0.18836832234D+03
|
||||
CS -0.43573794970D+03
|
||||
Cl -0.45970281197D+03
|
||||
Cl2 -0.91949048961D+03
|
||||
ClF -0.55942416355D+03
|
||||
ClO -0.53477823144D+03
|
||||
F -0.99632193890D+02
|
||||
F2 -0.19932013310D+03
|
||||
H -0.499809811302
|
||||
H2CO -0.11436227281D+03
|
||||
H2O -0.76345747048D+02
|
||||
H2O2 -0.15138436654D+03
|
||||
H2S -0.39897032234D+03
|
||||
H3COH -0.11558061610D+03
|
||||
H3CSH -0.43822032214D+03
|
||||
HCN -0.93303509292D+02
|
||||
HCO -0.11371078275D+03
|
||||
HCl -0.46036931959D+03
|
||||
HF -0.10035134022D+03
|
||||
HOCl -0.53543952665D+03
|
||||
Li -0.74460657819D+01
|
||||
Li2 -0.14930948732D+02
|
||||
LiF -0.10729124771D+03
|
||||
LiH -0.80366472499D+01
|
||||
Mg -0.19966606070D+03
|
||||
N -0.54524861993D+02
|
||||
N2 -0.10939988962D+03
|
||||
N2H4 -0.11172768877D+03
|
||||
NH -0.55152444992D+02
|
||||
NH2 -0.55806923726D+02
|
||||
NH3 -0.56488209045D+02
|
||||
NO -0.12974213614D+03
|
||||
Na -0.16186981399D+03
|
||||
Na2 -0.32376908346D+03
|
||||
NaCl -0.62172250717D+03
|
||||
O -0.74984935661D+02
|
||||
O2 -0.15015336853D+03
|
||||
OH -0.75649992739D+02
|
||||
P -0.34086012830D+03
|
||||
P2 -0.68188990642D+03
|
||||
PH2 -0.34209864017D+03
|
||||
PH3 -0.34273634834D+03
|
||||
S -0.39768556974D+03
|
||||
S2 -0.79552296882D+03
|
||||
SO -0.47285570051D+03
|
||||
SO2 -0.54803165774D+03
|
||||
Si -0.28898707734D+03
|
||||
Si2 -0.57808943861D+03
|
||||
Si2H6 -0.58181525261D+03
|
||||
SiH2_1A1 -0.29022748478D+03
|
||||
SiH2_3B1 -0.29019514576D+03
|
||||
SiH3 -0.29084459767D+03
|
||||
SiH4 -0.29149745353D+03
|
||||
SiO -0.36426311148D+03
|
||||
68
Big_data/Small_core/vtz/data_HF_vtz
Normal file
68
Big_data/Small_core/vtz/data_HF_vtz
Normal file
|
|
@ -0,0 +1,68 @@
|
|||
Be -14.57287346825271
|
||||
BeH -15.15206343502708
|
||||
C -37.68670805140204
|
||||
C2H2 -76.84974522333661
|
||||
C2H4 -78.06379821004553
|
||||
C2H6 -79.25955458416693
|
||||
CH -38.27667596679590
|
||||
CH2_1A1 -38.89174430413944
|
||||
CH2_3B1 -38.93203982527262
|
||||
CH3 -39.57284524401498
|
||||
CH3Cl -499.1475385042579
|
||||
CH4 -40.21321494661727
|
||||
CN -92.21791957830477
|
||||
CO -112.7800150875000
|
||||
CO2 -187.7065977685389
|
||||
CS -435.3523858921484
|
||||
Cl -459.4798365835574
|
||||
Cl2 -918.9983349505171
|
||||
ClF -558.9001225353065
|
||||
ClO -534.2964876399504
|
||||
F -99.40093527229371
|
||||
F2 -198.7548734618071
|
||||
H -0.4998098113018435
|
||||
H2CO -113.9117970698719
|
||||
H2O -76.05674561035146
|
||||
H2O2 -150.8360942994446
|
||||
H2S -398.7127820525490
|
||||
H3COH -115.0889211523879
|
||||
H3CSH -437.7562436496634
|
||||
HCN -92.90824524729561
|
||||
HCO -113.2867026835059
|
||||
HCl -460.1066813309198
|
||||
HF -100.0578909663864
|
||||
HOCl -534.9187937925880
|
||||
Li -7.432678855856072
|
||||
Li2 -14.87158417233550
|
||||
LiF -106.9801204660351
|
||||
LiH -7.986647754419305
|
||||
Mg -199.6133474138453
|
||||
N -54.39735784511185
|
||||
N2 -108.9832538669589
|
||||
N2H4 -111.2236093061437
|
||||
NH -54.97327941489279
|
||||
NH2 -55.58064355849948
|
||||
NH3 -56.21735962068936
|
||||
NO -129.2889183157608
|
||||
Na -161.8579959440227
|
||||
Na2 -323.7145598827865
|
||||
NaCl -621.4535390473015
|
||||
O -74.80564442257051
|
||||
O2 -149.6527978586321
|
||||
OH -75.41418409285936
|
||||
P -340.7159838199397
|
||||
P2 -681.4895770486576
|
||||
PH2 -341.8813296277357
|
||||
PH3 -342.4871626164872
|
||||
S -397.5036123554730
|
||||
S2 -795.0810068096927
|
||||
SO -472.3845097372063
|
||||
SO2 -547.2856189439703
|
||||
Si -288.8521514957108
|
||||
Si2 -577.7737250529183
|
||||
Si2H6 -581.3708507653093
|
||||
SiH2_1A1 -290.0303049379488
|
||||
SiH2_3B1 -290.0217333471965
|
||||
SiH3 -290.6386967179791
|
||||
SiH4 -291.2605464697609
|
||||
SiO -363.8387084740871
|
||||
68
Big_data/Small_core/vtz/data_HF_vtz_g09
Normal file
68
Big_data/Small_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/Small_core/vtz/data_LDA_vtz
Normal file
68
Big_data/Small_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/Small_core/vtz/data_PBE_vtz
Normal file
68
Big_data/Small_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/Small_core/vtz/produce_data_DFT.py
Executable file
49
Big_data/Small_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
|
||||
Loading…
Reference in New Issue
Block a user