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added some data

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Emmanuel Giner 2019-03-24 11:44:16 +01:00
parent 47540a1b82
commit e48f77e0bf
7 changed files with 387 additions and 0 deletions
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67
Data_DFT/VDZ/G2_cc-pvdz.dat Normal file
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@ -0,0 +1,67 @@
Be -14.61741101
BeH -15.18923334
C -37.76050114
C2H2 -77.1109468
C2H4 -78.35649991
C2H6 -79.5834817
CH -38.38025056
CH2_1A1 -39.02292896
CH2_3B1 -39.04192746
CH3 -39.71633284
CH3Cl -499.44091892
CH4 -40.38755496
CN -92.49316793
CO -113.05534345
CO2 -188.149784
CS -435.60599183
Cl -459.59921683
Cl2 -919.26412521
ClF -559.19444863
ClO -534.57426372
F -99.52770333
F2 -199.09818574
H -0.4992784
H2CO -114.22021595
H2O -76.24165057
H2O2 -151.19382739
H2S -398.8641923
H3COH -115.42044081
H3CSH -438.05482386
HCN -93.19016189
HCO -113.57564188
HCl -460.25501712
HF -100.22866223
HOCl -535.22969696
Li -7.43263686
Li2 -14.90139263
LiF -107.15596609
LiH -8.01472826
N -54.47835898
N2 -109.27677437
N2H4 -111.56718685
NH -55.09157748
NH2 -55.73304031
NH3 -56.4026668
NO -129.59990735
Na -161.85420851
Na2 -323.73377653
NaCl -621.59018413
O -74.90996889
O2 -149.98775604
OH -75.55967664
P -340.79165231
P2 -681.72627866
PH2 -342.00929124
PH3 -342.63840859
S -397.60087998
S2 -795.33180604
SO -472.6631306
SO2 -547.72059833
Si -288.91550937
Si2 -577.92881827
Si2H6 -581.6110694
SiH2_1A1 -290.13799899
SiH2_3B1 -290.10837062
SiH3 -290.74828195
SiH4 -291.39324391
SiO -364.08184458

52
Data_DFT/VDZ/data.py Executable file
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import sys
import os
system = []
ev = []
hf_lda = []
val_lda = []
basis=sys.argv[1]
func=sys.argv[2]
print basis
print func
filepath = 'G2_cc-p'+basis+'.dat'
with open(filepath, "r") as fp:
cipsi = []
for line in fp:
a=line.split()
cipsi.append(line.split())
system.append(a[0])
ev.append(a[1])
#print cipsi
filepath = 'data_HF_'+basis+'_'+func
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
# print a[0], a[1]
hf_lda.append(a[1])
val_lda.append(a[2])
file_pbe = open("G2_CIPSI_"+basis+"_"+func+"_full.dat","w+")
count=0
for e in ev:
file_pbe.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1
file_pbe_val = open("G2_CIPSI_"+basis+"_"+func+"_valence.dat","w+")
count=0
for e in ev:
if (count==1):
print float(e), float(val_lda[count]) , float(hf_lda[count])
file_pbe_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
count += 1

BIN
Data_DFT/VDZ/data_G2_VDZ.tar Normal file
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67
Data_DFT/VDZ/data_HF_HF_vdz_lda Normal file
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@ -0,0 +1,67 @@
Be -0.0411296147 -0.0411296147
BeH -0.0451441252 -0.0451441252
C -0.0596400948 -0.0184012347
C2H2 -0.1447817337 -0.0651743446
C2H4 -0.1515731844 -0.0721311418
C2H6 -0.1595428512 -0.0805025436
CH -0.0671160495 -0.0266920741
CH2_1A1 -0.0735597279 -0.0336463694
CH2_3B1 -0.0696339082 -0.0294240052
CH3 -0.0772677086 -0.0375826076
CH3Cl -0.4080288503 -0.1019154791
CH4 -0.0830680154 -0.0437240875
CN -0.1479302840 -0.0666673607
CO -0.1654829576 -0.0836617340
CO2 -0.2672658812 -0.1447751438
CS -0.3749338690 -0.0712309119
Cl -0.3251401441 -0.0579341919
Cl2 -0.6572320559 -0.1235430253
ClF -0.4442213800 -0.1357732995
ClO -0.4251254480 -0.1167277281
F -0.1125623911 -0.0705424450
F2 -0.2300211428 -0.1463774305
H -0.0000000000 -0.0000000000
H2CO -0.1747753150 -0.0937334891
H2O -0.1083988800 -0.0670373189
H2O2 -0.2069328805 -0.1240478168
H2S -0.3142377199 -0.0518462560
H3COH -0.1840452661 -0.1032589363
H3CSH -0.3917753109 -0.0895978024
HCN -0.1544689864 -0.0737216703
HCO -0.1692308981 -0.0878105805
HCl -0.3310620982 -0.0647750366
HF -0.1214944464 -0.0797074850
HOCl -0.4319445784 -0.1238931219
Li -0.0364597210 -0.0364597210
Li2 -0.0747509926 -0.0747509926
LiF -0.1607048997 -0.1190036140
LiH -0.0419158010 -0.0419158010
N -0.0701772296 -0.0279005475
N2 -0.1639810932 -0.0819762541
N2H4 -0.1829082477 -0.1016029460
NH -0.0799415810 -0.0384683605
NH2 -0.0882673004 -0.0473976505
NH3 -0.0952998140 -0.0548064218
NO -0.1782463527 -0.0956457898
Na -0.2474187269 -0.2051697332
Na2 -0.4956378399 -0.4111215906
NaCl -0.5829837698 -0.2742975574
O -0.0913871825 -0.0491459648
O2 -0.1924176938 -0.1090823088
OH -0.1006544432 -0.0589923485
P -0.2820743418 -0.0205650148
P2 -0.5839018172 -0.0636160844
PH2 -0.2943332032 -0.0347956376
PH3 -0.2988649082 -0.0402019525
S -0.3030748271 -0.0387466997
S2 -0.6162627517 -0.0890613638
SO -0.4046869780 -0.0999633931
SO2 -0.5089885605 -0.1647543041
Si -0.2715108970 -0.0131871204
Si2 -0.5496120428 -0.0346757788
Si2H6 -0.5729572730 -0.0614341614
SiH2_1A1 -0.2813156033 -0.0244873359
SiH2_3B1 -0.2779177055 -0.0207916521
SiH3 -0.2835624081 -0.0271871130
SiH4 -0.2881695092 -0.0326142491
SiO -0.3779451953 -0.0792091902

67
Data_DFT/VDZ/data_HF_HF_vdz_pbe Normal file
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@ -0,0 +1,67 @@
Be -0.0373495477 -0.0373495477
BeH -0.0410398794 -0.0410398794
C -0.0555290731 -0.0154408225
C2H2 -0.1447925245 -0.0669924106
C2H4 -0.1510349742 -0.0734724883
C2H6 -0.1585919238 -0.0813497200
CH -0.0646399153 -0.0253304918
CH2_1A1 -0.0722619060 -0.0333881136
CH2_3B1 -0.0670491377 -0.0277478656
CH3 -0.0759321275 -0.0371462750
CH3Cl -0.4726096803 -0.1020216680
CH4 -0.0824324070 -0.0439200386
CN -0.1499744384 -0.0702551584
CO -0.1727132077 -0.0920536901
CO2 -0.2831798269 -0.1617007405
CS -0.4331179893 -0.0705382416
Cl -0.3885209080 -0.0560078690
Cl2 -0.7877610960 -0.1232277759
ClF -0.5214645516 -0.1477711013
ClO -0.4962237979 -0.1223708199
F -0.1223201578 -0.0803409126
F2 -0.2529680136 -0.1694614161
H 0.0000000000 0.0000000000
H2CO -0.1819762603 -0.1019335783
H2O -0.1152974795 -0.0740654004
H2O2 -0.2203586491 -0.1376534302
H2S -0.3719357269 -0.0494508917
H3COH -0.1908266655 -0.1111056920
H3CSH -0.4493149640 -0.0880662669
HCN -0.1578508105 -0.0783300292
HCO -0.1756429568 -0.0953669281
HCl -0.3959011132 -0.0641119269
HF -0.1336470934 -0.0921344789
HOCl -0.5040208114 -0.1306578285
Li -0.0330698783 -0.0330698783
Li2 -0.0673834795 -0.0673834795
LiF -0.1679883749 -0.1266249177
LiH -0.0373492696 -0.0373492696
N -0.0668413608 -0.0241885639
N2 -0.1710921935 -0.0898537334
N2H4 -0.1884955750 -0.1080002646
NH -0.0792222505 -0.0378409105
NH2 -0.0895302886 -0.0489495678
NH3 -0.0979281464 -0.0577734460
NO -0.1874468696 -0.1053782271
Na -0.2785333652 -0.2497469381
Na2 -0.5576190538 -0.4999158132
NaCl -0.6776462782 -0.3171044083
O -0.0939427872 -0.0513523073
O2 -0.2036541788 -0.1205147083
OH -0.1056851725 -0.0640153074
P -0.3312195546 -0.0157751788
P2 -0.6884171011 -0.0596039962
PH2 -0.3449220669 -0.0309979028
PH3 -0.3500038198 -0.0367002120
S -0.3584611023 -0.0345136614
S2 -0.7317520168 -0.0851212092
SO -0.4686711709 -0.1042508438
SO2 -0.5837590699 -0.1796219642
Si -0.3163287958 -0.0097428048
Si2 -0.6401656905 -0.0283676496
Si2H6 -0.6648773277 -0.0549189984
SiH2_1A1 -0.3266167424 -0.0209847223
SiH2_3B1 -0.3228937257 -0.0171203908
SiH3 -0.3287847903 -0.0234316814
SiH4 -0.3335155549 -0.0287299805
SiO -0.4312516982 -0.0837049300

67
Data_DFT/VDZ/data_HF_vdz_lda Normal file
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@ -0,0 +1,67 @@
Be -0.0413555553 -0.0413555553
BeH -0.0450715267 -0.0450715267
C -0.0592792087 -0.0180083378
C2H2 -0.1449180791 -0.0651380771
C2H4 -0.1515329262 -0.0719449381
C2H6 -0.1592542393 -0.0801077949
CH -0.0667177711 -0.0262489173
CH2_1A1 -0.0731375221 -0.0331626930
CH2_3B1 -0.0693864451 -0.0291099709
CH3 -0.0769909209 -0.0372461192
CH3Cl -0.4076465841 -0.1014359907
CH4 -0.0829234688 -0.0435162460
CN -0.1482234504 -0.0667344498
CO -0.1652377461 -0.0832971801
CO2 -0.2667393303 -0.1440901646
CS -0.3748752194 -0.0709185056
Cl -0.3249909900 -0.0577433533
Cl2 -0.6571361997 -0.1232789225
ClF -0.4439132344 -0.1353468097
ClO -0.4249115544 -0.1165253742
F -0.1122097368 -0.0701986995
F2 -0.2296533557 -0.1460237938
H -0.0000000000 -0.0000000000
H2CO -0.1742517455 -0.0931022504
H2O -0.1079787167 -0.0666035234
H2O2 -0.2063265295 -0.1234077508
H2S -0.3141595140 -0.0516409772
H3COH -0.1835031711 -0.1026400362
H3CSH -0.3914989945 -0.0891656881
HCN -0.1545933352 -0.0736946413
HCO -0.1687613810 -0.0872147497
HCl -0.3309217391 -0.0645763452
HF -0.1210498785 -0.0792717241
HOCl -0.4315679791 -0.1234105953
Li -0.0364583746 -0.0364583746
Li2 -0.0747113216 -0.0747113216
LiF -0.1596837183 -0.1179897417
LiH -0.0417567097 -0.0417567097
N -0.0699503619 -0.0276706320
N2 -0.1643643930 -0.0822389988
N2H4 -0.1824616564 -0.1010800532
NH -0.0794970387 -0.0379865813
NH2 -0.0878826265 -0.0469745210
NH3 -0.0950227354 -0.0544874756
NO -0.1782315851 -0.0955539256
Na -0.2472982602 -0.2050504193
Na2 -0.4953784815 -0.4108643291
NaCl -0.5824642429 -0.2736871719
O -0.0910211418 -0.0487674871
O2 -0.1924195770 -0.1089633615
OH -0.1002089015 -0.0585369334
P -0.2822685834 -0.0206579469
P2 -0.5842350980 -0.0632442548
PH2 -0.2942371844 -0.0345305175
PH3 -0.2988692845 -0.0400184346
S -0.3030215178 -0.0386080820
S2 -0.6165677327 -0.0889189158
SO -0.4047209824 -0.0996930657
SO2 -0.5087881982 -0.1641275653
Si -0.2714193934 -0.0129553063
Si2 -0.5502559722 -0.0347346617
Si2H6 -0.5725851485 -0.0607937946
SiH2_1A1 -0.2812290458 -0.0242287170
SiH2_3B1 -0.2781398444 -0.0208717503
SiH3 -0.2836254848 -0.0270953465
SiH4 -0.2881357171 -0.0324018306
SiO -0.3770358051 -0.0778867561

67
Data_DFT/VDZ/data_HF_vdz_pbe Normal file
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@ -0,0 +1,67 @@
Be -0.0375632495 -0.0375632495
BeH -0.0409372607 -0.0409372607
C -0.0550940193 -0.0149737713
C2H2 -0.1449493476 -0.0670607589
C2H4 -0.1509619815 -0.0733059167
C2H6 -0.1581952248 -0.0808638057
CH -0.0641520415 -0.0248089129
CH2_1A1 -0.0717502421 -0.0328358535
CH2_3B1 -0.0666775865 -0.0273037934
CH3 -0.0755613998 -0.0367189741
CH3Cl -0.4721816776 -0.1015094531
CH4 -0.0822447654 -0.0436813999
CN -0.1501391872 -0.0703510991
CO -0.1724594090 -0.0917968691
CO2 -0.2825988080 -0.1611825668
CS -0.4330187461 -0.0702048776
Cl -0.3883377797 -0.0557959306
Cl2 -0.7877024530 -0.1229902500
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