added some data
This commit is contained in:
Emmanuel Giner
parent
47540a1b82
commit
e48f77e0bf
67
Data_DFT/VDZ/G2_cc-pvdz.dat
Normal file
67
Data_DFT/VDZ/G2_cc-pvdz.dat
Normal file
@ -0,0 +1,67 @@
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Be -14.61741101
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BeH -15.18923334
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C -37.76050114
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C2H2 -77.1109468
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C2H4 -78.35649991
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C2H6 -79.5834817
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CH -38.38025056
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CH2_1A1 -39.02292896
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CH2_3B1 -39.04192746
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CH3 -39.71633284
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CH3Cl -499.44091892
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CH4 -40.38755496
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CN -92.49316793
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CO -113.05534345
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CO2 -188.149784
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CS -435.60599183
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Cl -459.59921683
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Cl2 -919.26412521
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ClF -559.19444863
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ClO -534.57426372
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F -99.52770333
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F2 -199.09818574
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H -0.4992784
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H2CO -114.22021595
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H2O -76.24165057
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H2O2 -151.19382739
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H2S -398.8641923
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H3COH -115.42044081
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H3CSH -438.05482386
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HCN -93.19016189
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HCO -113.57564188
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HCl -460.25501712
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HF -100.22866223
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HOCl -535.22969696
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Li -7.43263686
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Li2 -14.90139263
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LiF -107.15596609
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LiH -8.01472826
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N -54.47835898
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N2 -109.27677437
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N2H4 -111.56718685
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NH -55.09157748
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NH2 -55.73304031
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NH3 -56.4026668
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NO -129.59990735
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Na -161.85420851
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Na2 -323.73377653
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NaCl -621.59018413
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O -74.90996889
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O2 -149.98775604
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OH -75.55967664
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P -340.79165231
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P2 -681.72627866
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PH2 -342.00929124
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PH3 -342.63840859
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S -397.60087998
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S2 -795.33180604
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SO -472.6631306
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SO2 -547.72059833
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Si -288.91550937
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Si2 -577.92881827
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Si2H6 -581.6110694
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SiH2_1A1 -290.13799899
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SiH2_3B1 -290.10837062
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SiH3 -290.74828195
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SiH4 -291.39324391
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SiO -364.08184458
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52
Data_DFT/VDZ/data.py
Executable file
52
Data_DFT/VDZ/data.py
Executable file
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import sys
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import os
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system = []
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ev = []
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hf_lda = []
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val_lda = []
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basis=sys.argv[1]
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func=sys.argv[2]
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print basis
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print func
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filepath = 'G2_cc-p'+basis+'.dat'
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with open(filepath, "r") as fp:
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cipsi = []
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for line in fp:
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a=line.split()
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cipsi.append(line.split())
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system.append(a[0])
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ev.append(a[1])
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#print cipsi
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filepath = 'data_HF_'+basis+'_'+func
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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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# print a[0], a[1]
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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_"+basis+"_"+func+"_full.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_"+basis+"_"+func+"_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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print float(e), float(val_lda[count]) , float(hf_lda[count])
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file_pbe_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
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count += 1
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BIN
Data_DFT/VDZ/data_G2_VDZ.tar
Normal file
BIN
Data_DFT/VDZ/data_G2_VDZ.tar
Normal file
Binary file not shown.
67
Data_DFT/VDZ/data_HF_HF_vdz_lda
Normal file
67
Data_DFT/VDZ/data_HF_HF_vdz_lda
Normal file
@ -0,0 +1,67 @@
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Be -0.0411296147 -0.0411296147
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BeH -0.0451441252 -0.0451441252
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C -0.0596400948 -0.0184012347
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C2H2 -0.1447817337 -0.0651743446
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C2H4 -0.1515731844 -0.0721311418
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C2H6 -0.1595428512 -0.0805025436
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CH -0.0671160495 -0.0266920741
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CH2_1A1 -0.0735597279 -0.0336463694
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CH2_3B1 -0.0696339082 -0.0294240052
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CH3 -0.0772677086 -0.0375826076
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CH3Cl -0.4080288503 -0.1019154791
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CH4 -0.0830680154 -0.0437240875
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CN -0.1479302840 -0.0666673607
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CO -0.1654829576 -0.0836617340
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CO2 -0.2672658812 -0.1447751438
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CS -0.3749338690 -0.0712309119
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Cl -0.3251401441 -0.0579341919
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Cl2 -0.6572320559 -0.1235430253
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ClF -0.4442213800 -0.1357732995
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ClO -0.4251254480 -0.1167277281
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F -0.1125623911 -0.0705424450
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F2 -0.2300211428 -0.1463774305
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H -0.0000000000 -0.0000000000
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H2CO -0.1747753150 -0.0937334891
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H2O -0.1083988800 -0.0670373189
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H2O2 -0.2069328805 -0.1240478168
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H2S -0.3142377199 -0.0518462560
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H3COH -0.1840452661 -0.1032589363
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H3CSH -0.3917753109 -0.0895978024
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HCN -0.1544689864 -0.0737216703
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HCO -0.1692308981 -0.0878105805
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HCl -0.3310620982 -0.0647750366
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HF -0.1214944464 -0.0797074850
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HOCl -0.4319445784 -0.1238931219
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Li -0.0364597210 -0.0364597210
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Li2 -0.0747509926 -0.0747509926
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LiF -0.1607048997 -0.1190036140
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LiH -0.0419158010 -0.0419158010
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N -0.0701772296 -0.0279005475
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N2 -0.1639810932 -0.0819762541
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N2H4 -0.1829082477 -0.1016029460
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NH -0.0799415810 -0.0384683605
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NH2 -0.0882673004 -0.0473976505
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NH3 -0.0952998140 -0.0548064218
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NO -0.1782463527 -0.0956457898
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Na -0.2474187269 -0.2051697332
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Na2 -0.4956378399 -0.4111215906
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NaCl -0.5829837698 -0.2742975574
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O -0.0913871825 -0.0491459648
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O2 -0.1924176938 -0.1090823088
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OH -0.1006544432 -0.0589923485
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P -0.2820743418 -0.0205650148
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P2 -0.5839018172 -0.0636160844
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PH2 -0.2943332032 -0.0347956376
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PH3 -0.2988649082 -0.0402019525
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S -0.3030748271 -0.0387466997
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S2 -0.6162627517 -0.0890613638
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SO -0.4046869780 -0.0999633931
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SO2 -0.5089885605 -0.1647543041
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Si -0.2715108970 -0.0131871204
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Si2 -0.5496120428 -0.0346757788
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Si2H6 -0.5729572730 -0.0614341614
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SiH2_1A1 -0.2813156033 -0.0244873359
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SiH2_3B1 -0.2779177055 -0.0207916521
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SiH3 -0.2835624081 -0.0271871130
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SiH4 -0.2881695092 -0.0326142491
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SiO -0.3779451953 -0.0792091902
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67
Data_DFT/VDZ/data_HF_HF_vdz_pbe
Normal file
67
Data_DFT/VDZ/data_HF_HF_vdz_pbe
Normal file
@ -0,0 +1,67 @@
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Be -0.0373495477 -0.0373495477
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BeH -0.0410398794 -0.0410398794
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C -0.0555290731 -0.0154408225
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C2H2 -0.1447925245 -0.0669924106
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C2H4 -0.1510349742 -0.0734724883
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C2H6 -0.1585919238 -0.0813497200
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CH -0.0646399153 -0.0253304918
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CH2_1A1 -0.0722619060 -0.0333881136
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CH2_3B1 -0.0670491377 -0.0277478656
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CH3 -0.0759321275 -0.0371462750
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CH3Cl -0.4726096803 -0.1020216680
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CH4 -0.0824324070 -0.0439200386
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CN -0.1499744384 -0.0702551584
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CO -0.1727132077 -0.0920536901
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CO2 -0.2831798269 -0.1617007405
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CS -0.4331179893 -0.0705382416
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Cl -0.3885209080 -0.0560078690
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Cl2 -0.7877610960 -0.1232277759
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ClF -0.5214645516 -0.1477711013
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ClO -0.4962237979 -0.1223708199
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F -0.1223201578 -0.0803409126
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F2 -0.2529680136 -0.1694614161
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H 0.0000000000 0.0000000000
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H2CO -0.1819762603 -0.1019335783
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H2O -0.1152974795 -0.0740654004
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H2O2 -0.2203586491 -0.1376534302
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H2S -0.3719357269 -0.0494508917
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H3COH -0.1908266655 -0.1111056920
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H3CSH -0.4493149640 -0.0880662669
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HCN -0.1578508105 -0.0783300292
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HCO -0.1756429568 -0.0953669281
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HCl -0.3959011132 -0.0641119269
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HF -0.1336470934 -0.0921344789
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HOCl -0.5040208114 -0.1306578285
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Li -0.0330698783 -0.0330698783
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Li2 -0.0673834795 -0.0673834795
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LiF -0.1679883749 -0.1266249177
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LiH -0.0373492696 -0.0373492696
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N -0.0668413608 -0.0241885639
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N2 -0.1710921935 -0.0898537334
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N2H4 -0.1884955750 -0.1080002646
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NH -0.0792222505 -0.0378409105
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NH2 -0.0895302886 -0.0489495678
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NH3 -0.0979281464 -0.0577734460
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NO -0.1874468696 -0.1053782271
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Na -0.2785333652 -0.2497469381
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Na2 -0.5576190538 -0.4999158132
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NaCl -0.6776462782 -0.3171044083
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O -0.0939427872 -0.0513523073
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O2 -0.2036541788 -0.1205147083
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OH -0.1056851725 -0.0640153074
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P -0.3312195546 -0.0157751788
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P2 -0.6884171011 -0.0596039962
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PH2 -0.3449220669 -0.0309979028
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PH3 -0.3500038198 -0.0367002120
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S -0.3584611023 -0.0345136614
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S2 -0.7317520168 -0.0851212092
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SO -0.4686711709 -0.1042508438
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SO2 -0.5837590699 -0.1796219642
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Si -0.3163287958 -0.0097428048
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Si2 -0.6401656905 -0.0283676496
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Si2H6 -0.6648773277 -0.0549189984
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SiH2_1A1 -0.3266167424 -0.0209847223
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SiH2_3B1 -0.3228937257 -0.0171203908
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SiH3 -0.3287847903 -0.0234316814
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SiH4 -0.3335155549 -0.0287299805
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SiO -0.4312516982 -0.0837049300
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67
Data_DFT/VDZ/data_HF_vdz_lda
Normal file
67
Data_DFT/VDZ/data_HF_vdz_lda
Normal file
@ -0,0 +1,67 @@
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Be -0.0413555553 -0.0413555553
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BeH -0.0450715267 -0.0450715267
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C -0.0592792087 -0.0180083378
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C2H2 -0.1449180791 -0.0651380771
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C2H4 -0.1515329262 -0.0719449381
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C2H6 -0.1592542393 -0.0801077949
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CH -0.0667177711 -0.0262489173
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CH2_1A1 -0.0731375221 -0.0331626930
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CH2_3B1 -0.0693864451 -0.0291099709
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CH3 -0.0769909209 -0.0372461192
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CH3Cl -0.4076465841 -0.1014359907
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CH4 -0.0829234688 -0.0435162460
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CN -0.1482234504 -0.0667344498
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CO -0.1652377461 -0.0832971801
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CO2 -0.2667393303 -0.1440901646
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CS -0.3748752194 -0.0709185056
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Cl -0.3249909900 -0.0577433533
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Cl2 -0.6571361997 -0.1232789225
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ClF -0.4439132344 -0.1353468097
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ClO -0.4249115544 -0.1165253742
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F -0.1122097368 -0.0701986995
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F2 -0.2296533557 -0.1460237938
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H -0.0000000000 -0.0000000000
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H2CO -0.1742517455 -0.0931022504
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H2O -0.1079787167 -0.0666035234
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H2O2 -0.2063265295 -0.1234077508
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H2S -0.3141595140 -0.0516409772
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H3COH -0.1835031711 -0.1026400362
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H3CSH -0.3914989945 -0.0891656881
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HCN -0.1545933352 -0.0736946413
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HCO -0.1687613810 -0.0872147497
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HCl -0.3309217391 -0.0645763452
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HF -0.1210498785 -0.0792717241
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HOCl -0.4315679791 -0.1234105953
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Li -0.0364583746 -0.0364583746
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Li2 -0.0747113216 -0.0747113216
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LiF -0.1596837183 -0.1179897417
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LiH -0.0417567097 -0.0417567097
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N -0.0699503619 -0.0276706320
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N2 -0.1643643930 -0.0822389988
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N2H4 -0.1824616564 -0.1010800532
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NH -0.0794970387 -0.0379865813
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NH2 -0.0878826265 -0.0469745210
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NH3 -0.0950227354 -0.0544874756
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NO -0.1782315851 -0.0955539256
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Na -0.2472982602 -0.2050504193
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Na2 -0.4953784815 -0.4108643291
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NaCl -0.5824642429 -0.2736871719
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O -0.0910211418 -0.0487674871
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O2 -0.1924195770 -0.1089633615
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OH -0.1002089015 -0.0585369334
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P -0.2822685834 -0.0206579469
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P2 -0.5842350980 -0.0632442548
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PH2 -0.2942371844 -0.0345305175
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PH3 -0.2988692845 -0.0400184346
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S -0.3030215178 -0.0386080820
|
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S2 -0.6165677327 -0.0889189158
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SO -0.4047209824 -0.0996930657
|
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SO2 -0.5087881982 -0.1641275653
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Si -0.2714193934 -0.0129553063
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Si2 -0.5502559722 -0.0347346617
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Si2H6 -0.5725851485 -0.0607937946
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SiH2_1A1 -0.2812290458 -0.0242287170
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SiH2_3B1 -0.2781398444 -0.0208717503
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SiH3 -0.2836254848 -0.0270953465
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SiH4 -0.2881357171 -0.0324018306
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SiO -0.3770358051 -0.0778867561
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67
Data_DFT/VDZ/data_HF_vdz_pbe
Normal file
67
Data_DFT/VDZ/data_HF_vdz_pbe
Normal file
@ -0,0 +1,67 @@
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Be -0.0375632495 -0.0375632495
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BeH -0.0409372607 -0.0409372607
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C -0.0550940193 -0.0149737713
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C2H2 -0.1449493476 -0.0670607589
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C2H4 -0.1509619815 -0.0733059167
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C2H6 -0.1581952248 -0.0808638057
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CH -0.0641520415 -0.0248089129
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CH2_1A1 -0.0717502421 -0.0328358535
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CH2_3B1 -0.0666775865 -0.0273037934
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CH3 -0.0755613998 -0.0367189741
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CH3Cl -0.4721816776 -0.1015094531
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CH4 -0.0822447654 -0.0436813999
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CN -0.1501391872 -0.0703510991
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CO -0.1724594090 -0.0917968691
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CO2 -0.2825988080 -0.1611825668
|
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CS -0.4330187461 -0.0702048776
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Cl -0.3883377797 -0.0557959306
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Cl2 -0.7877024530 -0.1229902500
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ClF -0.5210848927 -0.1473333593
|
||||
ClO -0.4959915064 -0.1222827898
|
||||
F -0.1217200491 -0.0797321923
|
||||
F2 -0.2525192411 -0.1692369835
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1813994688 -0.1013643908
|
||||
H2O -0.1148163047 -0.0736216651
|
||||
H2O2 -0.2196805311 -0.1370895904
|
||||
H2S -0.3718895269 -0.0492561415
|
||||
H3COH -0.1901606174 -0.1104202199
|
||||
H3CSH -0.4489832873 -0.0875713980
|
||||
HCN -0.1580420791 -0.0784907139
|
||||
HCO -0.1751029493 -0.0948231450
|
||||
HCl -0.3958076703 -0.0639527065
|
||||
HF -0.1330750988 -0.0916005436
|
||||
HOCl -0.5036160222 -0.1302109261
|
||||
Li -0.0330685369 -0.0330685369
|
||||
Li2 -0.0673549393 -0.0673549393
|
||||
LiF -0.1668460559 -0.1255756044
|
||||
LiH -0.0372704194 -0.0372704194
|
||||
N -0.0664494541 -0.0239458355
|
||||
N2 -0.1716316632 -0.0904256287
|
||||
N2H4 -0.1879732798 -0.1074695865
|
||||
NH -0.0785872088 -0.0371769659
|
||||
NH2 -0.0890366785 -0.0484369868
|
||||
NH3 -0.0976264663 -0.0574666566
|
||||
NO -0.1874899416 -0.1055018361
|
||||
Na -0.2783939699 -0.2496009973
|
||||
Na2 -0.5572964129 -0.4995907716
|
||||
NaCl -0.6772307083 -0.3165689971
|
||||
O -0.0933194322 -0.0506969758
|
||||
O2 -0.2035534551 -0.1203678178
|
||||
OH -0.1050780426 -0.0634157601
|
||||
P -0.3314134595 -0.0158838968
|
||||
P2 -0.6887353239 -0.0590888216
|
||||
PH2 -0.3448059749 -0.0306989797
|
||||
PH3 -0.3500194184 -0.0364999195
|
||||
S -0.3583765076 -0.0343547066
|
||||
S2 -0.7321308373 -0.0849494873
|
||||
SO -0.4686142561 -0.1038731308
|
||||
SO2 -0.5836866978 -0.1792088999
|
||||
Si -0.3162038000 -0.0095086626
|
||||
Si2 -0.6409667588 -0.0285446234
|
||||
Si2H6 -0.6643562936 -0.0541014218
|
||||
SiH2_1A1 -0.3265365874 -0.0207493667
|
||||
SiH2_3B1 -0.3230740811 -0.0171400078
|
||||
SiH3 -0.3288291740 -0.0233080358
|
||||
SiH4 -0.3334779740 -0.0284968245
|
||||
SiO -0.4303008948 -0.0824530155
|
||||
Loading…
Reference in New Issue
Block a user