diff --git a/Data_DFT/VDZ/G2_cc-pvdz.dat b/Data_DFT/VDZ/G2_cc-pvdz.dat new file mode 100644 index 0000000..8d8f26b --- /dev/null +++ b/Data_DFT/VDZ/G2_cc-pvdz.dat @@ -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 diff --git a/Data_DFT/VDZ/data.py b/Data_DFT/VDZ/data.py new file mode 100755 index 0000000..695e5a1 --- /dev/null +++ b/Data_DFT/VDZ/data.py @@ -0,0 +1,52 @@ +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 + + diff --git a/Data_DFT/VDZ/data_G2_VDZ.tar b/Data_DFT/VDZ/data_G2_VDZ.tar new file mode 100644 index 0000000..bdd8115 Binary files /dev/null and b/Data_DFT/VDZ/data_G2_VDZ.tar differ diff --git a/Data_DFT/VDZ/data_HF_HF_vdz_lda b/Data_DFT/VDZ/data_HF_HF_vdz_lda new file mode 100644 index 0000000..b2a2d18 --- /dev/null +++ b/Data_DFT/VDZ/data_HF_HF_vdz_lda @@ -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 diff --git a/Data_DFT/VDZ/data_HF_HF_vdz_pbe b/Data_DFT/VDZ/data_HF_HF_vdz_pbe new file mode 100644 index 0000000..d15d330 --- /dev/null +++ b/Data_DFT/VDZ/data_HF_HF_vdz_pbe @@ -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 diff --git a/Data_DFT/VDZ/data_HF_vdz_lda b/Data_DFT/VDZ/data_HF_vdz_lda new file mode 100644 index 0000000..e330292 --- /dev/null +++ b/Data_DFT/VDZ/data_HF_vdz_lda @@ -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 diff --git a/Data_DFT/VDZ/data_HF_vdz_pbe b/Data_DFT/VDZ/data_HF_vdz_pbe new file mode 100644 index 0000000..a1dda8b --- /dev/null +++ b/Data_DFT/VDZ/data_HF_vdz_pbe @@ -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