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added all new fresh clean data with the QP for G2 Klopper

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This commit is contained in:
Emmanuel Giner 2019-03-27 10:56:27 +01:00
parent 0ce2095e08
commit b6c7fc0e52
75 changed files with 573 additions and 880 deletions
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67
Data_DFT/VDZ/G2_cc-pvdz.dat
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@ -1,67 +0,0 @@
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
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@ -1,52 +0,0 @@
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
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Binary file not shown.

67
Data_DFT/VDZ/data_HF_HF_vdz_lda
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@ -1,67 +0,0 @@
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
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@ -1,67 +0,0 @@
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
View File

@ -1,67 +0,0 @@
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
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@ -1,67 +0,0 @@
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

55
Data_DFT/data_HF_vdz Normal file
View File

@ -0,0 +1,55 @@
BeH -15.14944105168636
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
Cl2 -918.9609463729460
ClF -558.8441089581622
ClO -534.2511260050380
F2 -198.6875949837574
H2CO -113.8764549841933
H2O -76.02652628003464
H2O2 -150.7842105444468
H2S -398.6945595492011
H3COH -115.0491170646377
CH3SH -437.7255345912816
HCN -92.88339434576352
HCO -113.2535258863265
HCl -460.0894235831447
HF -100.0193125151421
HOCl -534.8727072271466
Li2 -14.86982098302954
LiF -106.9451229522251
LiH -7.983683496756070
N2 -108.9539745907070
N2H4 -111.1860522419988
NH -54.95942922664231
NH2 -55.56260364644868
NH3 -56.19550776567755
NO -129.2535768586835
Na2 -323.7040563975581
NaCl -621.4336177391896
O2 -149.6082988699372
OH -75.38981150133118
P2 -681.4656970633152
PH2 -341.8674853239523
PH3 -342.4703440857542
S2 -795.0493355261214
SO -472.3325188309178
SO2 -547.1786171115622
Si2 -577.7563198549419
Si2H6 -581.3390743613608
SiH2_1A1 -290.0186293380384
SiH2_3B1 -290.0098623342276
SiH3 -290.6236219752521
SiH4 -291.2428881740005
SiO -363.7898701633387

55
Data_DFT/data_HF_vqz Normal file
View File

@ -0,0 +1,55 @@
BeH -15.15305869213004
C2H2 -76.85476976139270
C2H4 -78.06907427868512
C2H6 -79.26477693512471
CH -38.27894608464611
CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025
CH3 -39.57558681782810
CH3Cl -499.1543280993102
CH4 -40.21601918888557
CN -92.22419264435091
CO -112.7884861931737
CO2 -187.7209954933071
CS -435.3591694297441
Cl2 -919.0068104548476
ClF -558.9142126874182
ClO -534.3072978482496
F2 -198.7711408659515
H2CO -113.9207980948414
H2O -76.06438613129674
H2O2 -150.8483909003512
H2S -398.7177323757796
H3COH -115.0983986400604
CH3SH -437.7636027344979
HCN -92.91456547575764
HCO -113.2955410939483
HCl -460.1110660575816
HF -100.0675593182348
HOCl -534.9296674725636
Li2 -14.87172889231322
LiF -106.9906625964101
LiH -7.987180957039606
N2 -108.9908579848596
N2H4 -111.2328360929977
NH -54.97700699893048
NH2 -55.58516596028572
NH3 -56.22253619689485
NO -129.2984052333838
Na2 -323.7159444905621
NaCl -621.4584958946538
O2 -149.6642168454166
OH -75.42060366285608
P2 -681.4969440916274
PH2 -341.8855049084376
PH3 -342.4920950130430
S2 -795.0890819100345
SO -472.3970417430064
SO2 -547.3104871767462
Si2 -577.7785895475525
Si2H6 -581.3805126036702
SiH2_1A1 -290.0337555547579
SiH2_3B1 -290.0255204365699
SiH3 -290.6433817048963
SiH4 -291.2659988107308
SiO -363.8503079460282

55
Data_DFT/data_HF_vtz Normal file
View File

@ -0,0 +1,55 @@
BeH -15.15206343502708
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
Cl2 -918.9983349505171
ClF -558.5315030386964
ClO -534.2964876399504
F2 -198.7548734618071
H2CO -113.9117970698719
H2O -76.05674561035146
H2O2 -150.8360942994446
H2S -398.7127820525490
H3COH -115.0889211523879
CH3SH -437.7562436496634
HCN -92.90824524729561
HCO -113.2867026835059
HCl -460.1066813309198
HF -100.0578909663864
HOCl -534.9187937925880
Li2 -14.87158417233550
LiF -106.9801204660351
LiH -7.986647754419305
N2 -108.9832538669589
N2H4 -111.2236093061437
NH -54.97327941489279
NH2 -55.58064355849948
NH3 -56.21735962068936
NO -129.2889183157608
Na2 -323.7145598827865
NaCl -621.4535390473015
O2 -149.6527978586321
OH -75.41418409285936
P2 -681.4895770486576
PH2 -341.8813296277357
PH3 -342.4871626164872
S2 -795.0810068096927
SO -472.3845097372063
SO2 -547.2856189439703
Si2 -577.7737250529183
Si2H6 -581.3708507653093
SiH2_1A1 -290.0303049379488
SiH2_3B1 -290.0217333471965
SiH3 -290.6386967179791
SiH4 -291.2605464697609
SiO -363.8387084740871

68
Data_DFT/data_LDA_vdz Normal file
View 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
CH3SH -0.3917610816 -0.0895730926
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
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 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674

68
Data_DFT/data_LDA_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0226034950 -0.0226034950
Cl -0.2341230707 -0.0173300362
C -0.0256079522 -0.0038538522
F -0.0395812282 -0.0191105456
H -0.0000000000 -0.0000000000
Li -0.0231626228 -0.0231626228
Mg -0.2264253254 -0.1856126473
Na -0.2331713838 -0.1919151748
N -0.0273911306 -0.0064716850
O -0.0334892673 -0.0125171033
P -0.2234275884 -0.0051410935
Si -0.2242036412 -0.0030920144
S -0.2284186759 -0.0108513269
BeH -0.0224900019 -0.0224900019
C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096
C2H6 -0.0556973191 -0.0152403286
CH -0.0266095052 -0.0052982847
CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191
CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553
CO2 -0.0991628514 -0.0372876322
CS -0.2571902172 -0.0190279402
Cl2 -0.4698487637 -0.0371925352
ClF -0.2754060390 -0.0388641555
ClO -0.2698072993 -0.0328873819
F2 -0.0808598710 -0.0401906263
H2CO -0.0635697811 -0.0224471922
H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920
CH3SH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779
Li2 -0.0446972824 -0.0446972824
LiF -0.0649189145 -0.0445551110
LiH -0.0231480990 -0.0231480990
N2 -0.0614470691 -0.0199485317
N2H4 -0.0627860072 -0.0222160809
NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741
Na2 -0.4598447837 -0.3779595981
NaCl -0.4675955584 -0.2101734902
O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529
P2 -0.4518257024 -0.0170555308
PH2 -0.2246236901 -0.0077971807
PH3 -0.2248048501 -0.0086965341
S2 -0.4590981218 -0.0254211398
SO -0.2645103409 -0.0271060187
SO2 -0.3014393007 -0.0445448605
Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830

68
Data_DFT/data_LDA_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0327989598 -0.0327989598
Cl -0.2716002787 -0.0303364272
C -0.0401180931 -0.0082170012
F -0.0670869374 -0.0350413971
H -0.0000000000 -0.0000000000
Li -0.0252407586 -0.0252407586
Mg -0.2379278391 -0.1964955151
Na -0.2349287586 -0.1935836879
N -0.0449296695 -0.0125744500
O -0.0561024762 -0.0238187957
P -0.2454871270 -0.0100369599
Si -0.2347189528 -0.0062704310
S -0.2596834599 -0.0197274715
BeH -0.0333801539 -0.0333801539
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
Cl2 -0.5460300760 -0.0650948749
ClF -0.3416937299 -0.0696976163
ClO -0.3313872875 -0.0593748094
F2 -0.1365021988 -0.0732336749
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
CH3SH -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
Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684
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
Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276
O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832
P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280
S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255
Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995

68
Data_DFT/data_PBE_vdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0373495444 -0.0373495444
Cl -0.3885209083 -0.0560078694
C -0.0555290731 -0.0154408226
F -0.1223201573 -0.0803409119
H 0.0000000000 0.0000000000
Li -0.0330698781 -0.0330698781
Mg -0.2896236416 -0.2609346054
Na -0.2785333650 -0.2497469380
N -0.0668413610 -0.0241885640
O -0.0939427871 -0.0513523073
P -0.3312195545 -0.0157751787
Si -0.3163287916 -0.0097428029
S -0.3584611026 -0.0345136617
BeH -0.0410353249 -0.0410353249
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
Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945
F2 -0.2533785738 -0.1698863231
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
CH3SH -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
Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808
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
Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901
O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670
P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358
S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416
Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882

68
Data_DFT/data_PBE_vqz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0235576391 -0.0235576391
Cl -0.3049264563 -0.0151517552
C -0.0282419648 -0.0030630717
F -0.0466591205 -0.0180274063
H 0.0000000000 0.0000000000
Li -0.0229061346 -0.0229061346
Mg -0.2693724773 -0.2385173258
Na -0.2679628225 -0.2384841339
N -0.0311725114 -0.0051870823
O -0.0385850054 -0.0111393989
P -0.2832432046 -0.0038792450
Si -0.2782040705 -0.0023024058
S -0.2933872745 -0.0089693058
BeH -0.0233187352 -0.0233187352
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149
CH -0.0292478126 -0.0044614099
CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974
CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194
Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929
F2 -0.0951614651 -0.0382108562
H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318
CH3SH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li2 -0.0443718286 -0.0443718286
LiF -0.0715679455 -0.0430849575
LiH -0.0229240227 -0.0229240227
N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na2 -0.5305653690 -0.4701905209
NaCl -0.5733153392 -0.2542499358
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347
P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966
S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942
Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513

68
Data_DFT/data_PBE_vtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0325306569 -0.0325306569
Cl -0.3388054959 -0.0275037956
C -0.0411684378 -0.0064934805
F -0.0753008898 -0.0355395040
H 0.0000000000 0.0000000000
Li -0.0238585092 -0.0238585092
Mg -0.2784696629 -0.2484175599
Na -0.2691503667 -0.2394291191
N -0.0468916519 -0.0102291243
O -0.0606110203 -0.0223520761
P -0.3015247321 -0.0074829792
Si -0.2855023506 -0.0045601889
S -0.3207860166 -0.0166550513
BeH -0.0331945924 -0.0331945924
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
Cl2 -0.6813286632 -0.0601464762
ClF -0.4182560263 -0.0681354064
ClO -0.4044993952 -0.0562403873
F2 -0.1540322978 -0.0751839636
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
CH3SH -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
Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239
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
Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181
O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043
P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440
S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681
Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108

BIN
Data_DFT/data_QP_GE_klopper.tar Normal file
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5
Ref/Molecules/BeH.xyz
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@ -1,5 +0,0 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

10
Ref/Molecules/C2H2.xyz
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@ -1,10 +0,0 @@
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

11
Ref/Molecules/C2H4.xyz
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@ -1,11 +0,0 @@
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

13
Ref/Molecules/C2H6.xyz
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@ -1,13 +0,0 @@
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

5
Ref/Molecules/CH.xyz
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@ -1,5 +0,0 @@
0,2
C
H,1,RCH
RCH=1.13062603

7
Ref/Molecules/CH2_1A1.xyz
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@ -1,7 +0,0 @@
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

7
Ref/Molecules/CH2_3B1.xyz
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@ -1,7 +0,0 @@
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

6
Ref/Molecules/CH3.xyz
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@ -1,6 +0,0 @@
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

10
Ref/Molecules/CH3Cl.xyz
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@ -1,10 +0,0 @@
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

17
Ref/Molecules/CH3SH.xyz
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@ -1,17 +0,0 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

8
Ref/Molecules/CH4.xyz
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@ -1,8 +0,0 @@
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

17
Ref/Molecules/CH4O.xyz
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@ -1,17 +0,0 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

5
Ref/Molecules/CN.xyz
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@ -1,5 +0,0 @@
0,2
C
N,1,R
R=1.16945125

5
Ref/Molecules/CO.xyz
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@ -1,5 +0,0 @@
0,1
O
C,1,RCO
RCO=1.1309114

7
Ref/Molecules/CO2.xyz
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@ -1,7 +0,0 @@
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

5
Ref/Molecules/CS.xyz
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@ -1,5 +0,0 @@
0,1
C
S,1,CS
CS=1.54093216

5
Ref/Molecules/Cl2.xyz
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@ -1,5 +0,0 @@
0,1
Cl
Cl,1,R
R=2.01648224

5
Ref/Molecules/ClF.xyz
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@ -1,5 +0,0 @@
0,1
F
Cl,1,R1
R1=1.64275079

5
Ref/Molecules/ClO.xyz
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@ -1,5 +0,0 @@
0,2
Cl
O,1,R
R=1.59262773

5
Ref/Molecules/F2.xyz
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@ -1,5 +0,0 @@
0,1
F
F,1,FF
FF=1.38792514

9
Ref/Molecules/H2CO.xyz
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@ -1,9 +0,0 @@
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

7
Ref/Molecules/H2O.xyz
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@ -1,7 +0,0 @@
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

10
Ref/Molecules/H2O2.xyz
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@ -1,10 +0,0 @@
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

8
Ref/Molecules/H2S.xyz
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@ -1,8 +0,0 @@
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

17
Ref/Molecules/H3COH.xyz
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@ -1,17 +0,0 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

17
Ref/Molecules/H3CSH.xyz
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@ -1,17 +0,0 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

8
Ref/Molecules/HCN.xyz
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@ -1,8 +0,0 @@
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

8
Ref/Molecules/HCO.xyz
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@ -1,8 +0,0 @@
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

5
Ref/Molecules/HCl.xyz
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@ -1,5 +0,0 @@
0,1
Cl
H,1,R
R=1.28367324

5
Ref/Molecules/HF.xyz
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@ -1,5 +0,0 @@
0,1
F
H,1,R
R=0.91945793

8
Ref/Molecules/HOCl.xyz
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@ -1,8 +0,0 @@
0,1
O
H,1,OH
Cl,1,OCl,2,HOCl
OH=0.96804646
OCl=1.7074574
HOCl=102.46612245

5
Ref/Molecules/Li2.xyz
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@ -1,5 +0,0 @@
0,1
Li
Li,1,R
R=2.72127987

5
Ref/Molecules/LiF.xyz
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@ -1,5 +0,0 @@
0,1
Li
F,1,LiF
LiF=1.56359565

5
Ref/Molecules/LiH.xyz
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@ -1,5 +0,0 @@
0,1
Li
H,1,R
R=1.61452972

5
Ref/Molecules/N2.xyz
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@ -1,5 +0,0 @@
0,1
N
N,1,NN
NN=1.0987918

15
Ref/Molecules/N2H4.xyz
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@ -1,15 +0,0 @@
0,1
N
N,1,AA
H,1,AH4,2,H4AA
H,1,AH5,2,H5AA,3,H4AH5,1
H,2,AH4,1,H4AA,3,H4AAH7,0
H,2,AH5,1,H5AA,5,H4AH5,1
AA=1.43687706
AH4=1.01893091
AH5=1.01495037
H4AA=111.61361711
H5AA=106.79854321
H4AH5=106.64730213
H4AAH7=27.6651151

5
Ref/Molecules/NH.xyz
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@ -1,5 +0,0 @@
0,3
N
H,1,RNH
RNH=1.0447328

7
Ref/Molecules/NH2.xyz
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@ -1,7 +0,0 @@
0,2
N
H,1,RBH
H,1,RBH,2,HBH
RBH=1.03128471
HBH=101.91770685

9
Ref/Molecules/NH3.xyz
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@ -1,9 +0,0 @@
0,1
N
X,1,1.
H,1,RNH,2,XNH
H,1,RNH,2,XNH,3,120.,0
H,1,RNH,2,XNH,3,240.,0
RNH=1.01719433
XNH=113.26166981

5
Ref/Molecules/NO.xyz
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@ -1,5 +0,0 @@
0,2
N
O,1,r
r=1.15122729

5
Ref/Molecules/Na2.xyz
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@ -1,5 +0,0 @@
0,1
Na
Na,1,R
R=3.0149584

5
Ref/Molecules/NaCl.xyz
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@ -1,5 +0,0 @@
0,1
Na
Cl,1,NaCl
NaCl=2.3607642

5
Ref/Molecules/O2.xyz
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@ -1,5 +0,0 @@
0,3
O
O,1,r
r=1.20639068

5
Ref/Molecules/OH.xyz
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@ -1,5 +0,0 @@
0,2
O
H,1,ROH
ROH=0.97613331

5
Ref/Molecules/P2.xyz
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@ -1,5 +0,0 @@
0,1
P
P,1,PP
PP=1.8953162

8
Ref/Molecules/PH2.xyz
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@ -1,8 +0,0 @@
0,2
P
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.42692167
A=45.79311753

9
Ref/Molecules/PH3.xyz
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@ -1,9 +0,0 @@
0,1
P
X,1,1.
H,1,R,2,BETA
H,1,R,2,BETA,3,120.,0
H,1,R,2,BETA,3,-120.,0
R=1.42205572
BETA=122.9486097

5
Ref/Molecules/S2.xyz
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@ -1,5 +0,0 @@
0,3
S
S,1,R
R=1.91215538

5
Ref/Molecules/SO.xyz
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@ -1,5 +0,0 @@
0,3
O
S,1,OS
OS=1.49681906

7
Ref/Molecules/SO2.xyz
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@ -1,7 +0,0 @@
0,1
S
O,1,SO
O,1,SO,2,OSO
SO=1.44255426
OSO=119.22404594

5
Ref/Molecules/Si2.xyz
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@ -1,5 +0,0 @@
0,3
Si
Si,1,R
R=2.27042797

13
Ref/Molecules/Si2H6.xyz
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@ -1,13 +0,0 @@
0,1
Si
Si,1,R
H,1,SIH,2,SICC
H,1,SIH,2,SICC,3,120.,0
H,1,SIH,2,SICC,3,-120.,0
H,2,SIH,1,SICC,3,180.,0
H,2,SIH,1,SICC,6,120.,0
H,2,SIH,1,SICC,6,-120.,0
SICC=110.49912192
SIH=1.48548901
R=2.35421744

8
Ref/Molecules/SiH2_1A1.xyz
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@ -1,8 +0,0 @@
0,1
Si
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.52561661
A=45.67372696

8
Ref/Molecules/SiH2_3B1.xyz
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@ -1,8 +0,0 @@
0,3
Si
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.48656291
A=59.20730743

9
Ref/Molecules/SiH3.xyz
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@ -1,9 +0,0 @@
0,2
Si
X,1,1.
H,1,R,2,BETA
H,1,R,2,BETA,3,120.,0
H,1,R,2,BETA,3,-120.,0
R=1.48480778
BETA=107.89090342

8
Ref/Molecules/SiH4.xyz
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@ -1,8 +0,0 @@
0,1
Si
H,1,R
H,1,R,2,109.47122063
H,1,R,2,109.47122063,3,120.,0
H,1,R,2,109.47122063,3,-120.,0
R=1.48241986

5
Ref/Molecules/SiO.xyz
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@ -1,5 +0,0 @@
0,1
Si
O,1,sio
sio=1.51282579

57
Ref/Molecules/list_molecules
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@ -1,57 +0,0 @@
list_mol="
BeH
C2H2
C2H4
C2H6
CH
CH2_1A1
CH2_3B1
CH3
CH3Cl
CH4
CN
CO
CO2
CS
Cl2
ClF
ClO
F2
H2CO
H2O
H2O2
H2S
H3COH
H3CSH
HCN
HCO
HCl
HF
HOCl
Li2
LiF
LiH
N2
N2H4
NH
NH2
NH3
NO
Na2
NaCl
O2
OH
P2
PH2
PH3
S2
SO
SO2
Si2
Si2H6
SiH2_1A1
SiH2_3B1
SiH3
SiH4
SiO
"