diff --git a/Data/data_last/G2_CIPSI_VDZ_LDA.dat b/Data/data_last/G2_CIPSI_VDZ_LDA.dat new file mode 100644 index 0000000..9d52472 --- /dev/null +++ b/Data/data_last/G2_CIPSI_VDZ_LDA.dat @@ -0,0 +1,67 @@ +Be -14.658766593 +BeH -15.2343045579 +C -37.8197802357 +C2H2 -77.2558632862 +C2H4 -78.5080295196 +C2H6 -79.7427313058 +CH -38.4469682716 +CH2_1A1 -39.0960663801 +CH2_3B1 -39.1113136614 +CH3 -39.7933232887 +CH3Cl -499.848561738 +CH4 -40.4704776092 +CN -92.6413902458 +CO -113.220580314 +CO2 -188.416518428 +CS -435.980865249 +Cl -459.924207743 +Cl2 -919.921258302 +ClF -559.63835946 +ClO -534.999172545 +F -99.6399130183 +F2 -199.327836444 +H -0.4992784 +H2CO -114.394465292 +H2O -76.3496289003 +H2O2 -151.400150151 +H2S -399.178351538 +H3COH -115.603939958 +H3CSH -438.446320042 +HCN -93.3447538671 +HCO -113.744401485 +HCl -460.585938855 +HF -100.34971208 +HOCl -535.661261894 +Li -7.4690951363 +Li2 -14.9761041743 +LiF -107.315649485 +LiH -8.0564849727 +N -54.5483093861 +N2 -109.441137303 +N2H4 -111.749645242 +NH -55.1710744638 +NH2 -55.8209226652 +NH3 -56.4976888071 +NO -129.778137319 +Na -162.101506736 +Na2 -324.229152288 +NaCl -622.172646582 +O -75.0009900162 +O2 -150.18017386 +OH -75.6598853258 +P -341.073920951 +P2 -682.310511476 +PH2 -342.303528221 +PH3 -342.937277483 +S -397.903901408 +S2 -795.948371624 +SO -473.067849879 +SO2 -548.22937956 +Si -289.186928742 +Si2 -578.479072925 +Si2H6 -582.183648524 +SiH2_1A1 -290.419227991 +SiH2_3B1 -290.386510203 +SiH3 -291.031907081 +SiH4 -291.681378888 +SiO -364.458879274 diff --git a/Data/data_last/G2_CIPSI_VDZ_LDA_valence.dat b/Data/data_last/G2_CIPSI_VDZ_LDA_valence.dat new file mode 100644 index 0000000..9fffd62 --- /dev/null +++ b/Data/data_last/G2_CIPSI_VDZ_LDA_valence.dat @@ -0,0 +1,67 @@ +Be -14.658766593 +BeH -15.2343045579 +C -37.7796936466 +C2H2 -77.1781436251 +C2H4 -78.4303802666 +C2H6 -79.6654075747 +CH -38.4076537859 +CH2_1A1 -39.0571773203 +CH2_3B1 -39.071971043 +CH3 -39.7545171576 +CH3Cl -499.548500532 +CH4 -40.4319776891 +CN -92.5625068278 +CO -113.141722591 +CO2 -188.298627151 +CS -435.682061276 +Cl -459.662123209 +Cl2 -919.397931613 +ClF -559.337388396 +ClO -534.697987692 +F -99.6002884576 +F2 -199.249030627 +H -0.4992784 +H2CO -114.316151949 +H2O -76.3100569966 +H2O2 -151.320966653 +H2S -398.919689739 +H3COH -115.525787588 +H3CSH -438.148755144 +HCN -93.2663879907 +HCO -113.66578243 +HCl -460.324826333 +HF -100.310255024 +HOCl -535.360199112 +Li -7.4690951363 +Li2 -14.9761041743 +LiF -107.276254494 +LiH -8.0564849727 +N -54.5072439107 +N2 -109.362027856 +N2H4 -111.670942162 +NH -55.1309884904 +NH2 -55.7814057023 +NH3 -56.4584649976 +NO -129.698871116 +Na -162.064060097 +Na2 -324.154237806 +NaCl -621.87385428 +O -74.9606480623 +O2 -150.1005774 +OH -75.6200870748 +P -340.814580414 +P2 -681.794962832 +PH2 -342.046457248 +PH3 -342.681129931 +S -397.643110165 +S2 -795.428401027 +SO -472.768541769 +SO2 -547.89220633 +Si -288.9299838 +Si2 -577.966873532 +Si2H6 -581.675731737 +SiH2_1A1 -290.1639747 +SiH2_3B1 -290.130890986 +SiH3 -290.777228005 +SiH4 -291.427565725 +SiO -364.163580932 diff --git a/Data/data_last/G2_CIPSI_VTZ_LDA.dat b/Data/data_last/G2_CIPSI_VTZ_LDA.dat new file mode 100644 index 0000000..f2a98fe --- /dev/null +++ b/Data/data_last/G2_CIPSI_VTZ_LDA.dat @@ -0,0 +1,67 @@ +Be -14.6566482432 +BeH -15.2363956242 +C -37.8209691195 +C2H2 -77.2738317655 +C2H4 -78.5264858272 +C2H6 -79.7643434962 +CH -38.4523586662 +CH2_1A1 -39.1053988229 +CH2_3B1 -39.1190289087 +CH3 -39.8046546091 +CH3Cl -499.882288463 +CH4 -40.4835535808 +CN -92.6611906884 +CO -113.257863809 +CO2 -188.489142796 +CS -435.999228769 +Cl -459.944121698 +Cl2 -919.975561737 +ClF -559.722691404 +ClO -535.067659825 +F -99.6873563717 +F2 -199.433868614 +H -0.49980981 +H2CO -114.4371946 +H2O -76.3944142522 +H2O2 -151.479342607 +H2S -399.199139336 +H3COH -115.655758216 +H3CSH -438.475514001 +HCN -93.3688423926 +HCO -113.784794377 +HCl -460.611619679 +HF -100.40880113 +HOCl -535.729470221 +Li -7.4712374899 +Li2 -14.9814900748 +LiF -107.375369303 +LiH -8.0633183126 +N -54.5594919806 +N2 -109.474597126 +N2H4 -111.798413951 +NH -55.1888963781 +NH2 -55.8447029971 +NH3 -56.5264990405 +NO -129.826155752 +Na -162.10420305 +Na2 -324.23596499 +NaCl -622.200966324 +O -75.0299455567 +O2 -150.246474012 +OH -75.6972200122 +P -341.067433221 +P2 -682.313788823 +PH2 -342.30659377 +PH3 -342.94325669 +S -397.913817293 +S2 -795.987900794 +SO -473.131440259 +SO2 -548.353933483 +Si -289.168548304 +Si2 -578.450132336 +Si2H6 -582.17135007 +SiH2_1A1 -290.408522017 +SiH2_3B1 -290.374951508 +SiH3 -291.023458239 +SiH4 -291.675256531 +SiO -364.493624732 diff --git a/Data/data_last/G2_CIPSI_VTZ_LDA_valence.dat b/Data/data_last/G2_CIPSI_VTZ_LDA_valence.dat new file mode 100644 index 0000000..dd5460c --- /dev/null +++ b/Data/data_last/G2_CIPSI_VTZ_LDA_valence.dat @@ -0,0 +1,67 @@ +Be -14.6566482432 +BeH -15.2363956242 +C -37.7895155394 +C2H2 -77.2184542682 +C2H4 -78.4716054761 +C2H6 -79.7103638251 +CH -38.4227522267 +CH2_1A1 -39.0769231809 +CH2_3B1 -39.0906565537 +CH3 -39.7771506971 +CH3Cl -499.618877889 +CH4 -40.4566802417 +CN -92.6022834423 +CO -113.198664481 +CO2 -188.401973149 +CS -435.733637662 +Cl -459.706606404 +Cl2 -919.502177008 +ClF -559.455679589 +ClO -534.800482426 +F -99.6566147562 +F2 -199.373122764 +H -0.49980981 +H2CO -114.379956288 +H2O -76.3648827828 +H2O2 -151.419703898 +H2S -398.96423615 +H3COH -115.599149085 +H3CSH -438.213617608 +HCN -93.311762825 +HCO -113.72656703 +HCl -460.375196094 +HF -100.37884034 +HOCl -535.463146217 +Li -7.4712374899 +Li2 -14.9814900748 +LiF -107.345303019 +LiH -8.0633183126 +N -54.5279421554 +N2 -109.415857472 +N2H4 -111.741005996 +NH -55.158654154 +NH2 -55.8154463993 +NH3 -56.4981550035 +NO -129.76645508 +Na -162.067384702 +Na2 -324.162312308 +NaCl -621.927716723 +O -74.9986449429 +O2 -150.185951032 +OH -75.6669430577 +P -340.833273156 +P2 -681.849112467 +PH2 -342.075143497 +PH3 -342.713183037 +S -397.676329379 +S2 -795.515569606 +SO -472.864933618 +SO2 -548.0591924 +Si -288.940787265 +Si2 -577.996838158 +Si2H6 -581.725684774 +SiH2_1A1 -290.182962709 +SiH2_3B1 -290.149325305 +SiH3 -290.799237561 +SiH4 -291.452508132 +SiO -364.236812781 diff --git a/Data/data_last/data.py b/Data/data_last/data.py index 6f81aff..b010edb 100755 --- a/Data/data_last/data.py +++ b/Data/data_last/data.py @@ -1,4 +1,4 @@ -import sys +import sys import os @@ -8,41 +8,41 @@ hf_lda = [] val_lda = [] -filepath = 'G2_cc-pVDZ.dat' +filepath = 'G2_cc-pVTZ.dat' -with open(filepath, "r") as fp: +with open(filepath, "r") as fp: cipsi = [] for line in fp: a=line.split() - cipsi.append(line.split()) + cipsi.append(line.split()) system.append(a[0]) ev.append(a[1]) -#print cipsi +#print cipsi -filepath = 'data_HF_LDA_VDZ' -with open(filepath, "r") as fp2: +filepath = 'data_HF_LDA_VTZ' +with open(filepath, "r") as fp2: for line in fp2: a=line.split() - # print a[0], a[1] + # print a[0], a[1] hf_lda.append(a[1]) val_lda.append(a[2]) -file_LDA = open("G2_CIPSI_VDZ_LDA.dat","w+") +file_LDA = open("G2_CIPSI_VTZ_LDA.dat","w+") count=0 for e in ev: - file_LDA.write(system[count] +' '+''+str(float(e)+float(hf_lda[count]))+'\n') + file_LDA.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') count += 1 - -file_LDA_val = open("G2_CIPSI_VDZ_LDA_valence.dat","w+") + +file_LDA_val = open("G2_CIPSI_VTZ_LDA_valence.dat","w+") count=0 for e in ev: if (count==1): print float(e), float(val_lda[count]) , float(hf_lda[count]) - + file_LDA_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n') count += 1 - + diff --git a/Data/data_last/data_HF_LDA_VDZ b/Data/data_last/data_HF_LDA_VDZ index f241a9a..824ecca 100644 --- a/Data/data_last/data_HF_LDA_VDZ +++ b/Data/data_last/data_HF_LDA_VDZ @@ -1,67 +1,67 @@ -Be -0.0413580566 -0.0413580566 -BeH -0.0450856916 -0.0457546512 -C -0.0592806028 -0.0208411750 -C2H2 -0.1449187771 -0.0671991159 -C2H4 -0.1515320113 -0.0738827582 -C2H6 -0.1592512600 -0.0819275289 -CH -0.0667193379 -0.0281948854 -CH2_1A1 -0.0731390147 -0.0342499549 -CH2_3B1 -0.0693889924 -0.0316830092 -CH3 -0.0769927864 -0.0391981098 -CH3Cl -0.4076457954 -0.1075845890 -CH4 -0.0829246368 -0.0444247165 -CN -0.1482231943 -0.0694576615 -CO -0.1652377537 -0.0863800304 -CO2 -0.2667358944 -0.1488446171 -CS -0.3748748271 -0.0760708540 -Cl -0.3249930015 -0.0637893721 -Cl2 -0.6571357917 -0.1338091026 -ClF -0.4439126079 -0.1429415445 -ClO -0.4249104822 -0.1246393930 -F -0.1122102752 -0.0732567571 -F2 -0.2296514864 -0.1508456690 -H 0. 0. -H2CO -0.1742509697 -0.0959376265 -H2O -0.1079801450 -0.0684082413 -H2O2 -0.2063241867 -0.1271406879 -H2S -0.3141610577 -0.0554992580 -H3COH -0.1835012722 -0.1053489026 -H3CSH -0.3914986878 -0.0939337897 -HCN -0.1545935021 -0.0762276256 -HCO -0.1687614617 -0.0908454120 -HCl -0.3309236321 -0.0698111102 -HF -0.1210508299 -0.0815937734 -HOCl -0.4315670597 -0.1305042774 -Li -0.0382812554 -0.0368164063 -Li2 -0.0747226381 -0.0747226381 -LiF -0.1596952023 -0.1203002115 -LiH -0.0417651627 -0.0417651627 -N -0.0699518347 -0.0315557751 -N2 -0.1643645536 -0.0852551071 -N2H4 -0.1824606556 -0.1037575760 -NH -0.0794985203 -0.0411588694 -NH2 -0.0878839215 -0.0492364527 -NH3 -0.0950239449 -0.0558001353 -NO -0.1782311673 -0.0999463365 -Na -0.2480685625 -0.2107304769 -Na2 -0.4953920494 -0.4204775669 -NaCl -0.5824752009 -0.2836828984 -O -0.0910218160 -0.0522199260 -O2 -0.1924190050 -0.1147166891 -OH -0.1002096843 -0.0611934979 -P -0.2822735770 -0.0260210757 -P2 -0.5842335925 -0.0686849484 -PH2 -0.2942396735 -0.0380335881 -PH3 -0.2988709483 -0.0427233963 -S -0.3030236822 -0.0441111697 -S2 -0.6165669035 -0.0989458050 -SO -0.4047204647 -0.1076578823 -SO2 -0.5087828756 -0.1716096460 -Si -0.2714294650 -0.0161717760 -Si2 -0.5502592980 -0.0398921778 -Si2H6 -0.5725829459 -0.0646661584 -SiH2_1A1 -0.2812314177 -0.0259781317 -SiH2_3B1 -0.2781471285 -0.0237522540 -SiH3 -0.2836294137 -0.0294853675 -SiH4 -0.2881376936 -0.0343245303 -SiO -0.3770387282 -0.0817403845 +Be -0.0413555830 -0.0413555830 +BeH -0.0450712179 -0.0450712179 +C -0.0592790957 -0.0191925066 +C2H2 -0.1449164862 -0.0671968251 +C2H4 -0.1515296096 -0.0738803566 +C2H6 -0.1592496058 -0.0819258747 +CH -0.0667177116 -0.0274032259 +CH2_1A1 -0.0731374201 -0.0342483603 +CH2_3B1 -0.0693862014 -0.0300435830 +CH3 -0.0769904487 -0.0381843176 +CH3Cl -0.4076428184 -0.1075816122 +CH4 -0.0829226492 -0.0444227291 +CN -0.1482223158 -0.0693388978 +CO -0.1652368638 -0.0863791406 +CO2 -0.2667344280 -0.1488431507 +CS -0.3748734186 -0.0760694456 +Cl -0.3249909133 -0.0629063788 +Cl2 -0.6571330920 -0.1338064029 +ClF -0.4439108296 -0.1429397662 +ClO -0.4249088252 -0.1237239723 +F -0.1122096883 -0.0725851276 +F2 -0.2296507040 -0.1508448866 +H -0.0000000000 -0.0000000000 +H2CO -0.1742493420 -0.0959359988 +H2O -0.1079783303 -0.0684064266 +H2O2 -0.2063227615 -0.1271392628 +H2S -0.3141592381 -0.0554974387 +H3COH -0.1834991478 -0.1053467782 +H3CSH -0.3914961821 -0.0939312842 +HCN -0.1545919771 -0.0762261007 +HCO -0.1687596053 -0.0901405502 +HCl -0.3309217348 -0.0698092131 +HF -0.1210498499 -0.0815927936 +HOCl -0.4315649343 -0.1305021521 +Li -0.0364582763 -0.0364582763 +Li2 -0.0747115443 -0.0747115443 +LiF -0.1596833948 -0.1202884042 +LiH -0.0417567127 -0.0417567127 +N -0.0699504061 -0.0288849307 +N2 -0.1643629326 -0.0852534861 +N2H4 -0.1824583920 -0.1037553125 +NH -0.0794969838 -0.0394110104 +NH2 -0.0878823552 -0.0483653923 +NH3 -0.0950220071 -0.0557981976 +NO -0.1782299695 -0.0989637657 +Na -0.2472982263 -0.2098515868 +Na2 -0.4953757581 -0.4204612756 +NaCl -0.5824624520 -0.2836701502 +O -0.0910211262 -0.0506791723 +O2 -0.1924178195 -0.1128213601 +OH -0.1002086858 -0.0604104348 +P -0.2822686409 -0.0229281036 +P2 -0.5842328164 -0.0686841723 +PH2 -0.2942369815 -0.0371660077 +PH3 -0.2988688926 -0.0427213410 +S -0.3030214282 -0.0422301847 +S2 -0.6165655843 -0.0965949872 +SO -0.4047192788 -0.1054111687 +SO2 -0.5087812297 -0.1716080001 +Si -0.2714193716 -0.0144744304 +Si2 -0.5502546555 -0.0380552620 +Si2H6 -0.5725791240 -0.0646623372 +SiH2_1A1 -0.2812290005 -0.0259757104 +SiH2_3B1 -0.2781395833 -0.0225203657 +SiH3 -0.2836251312 -0.0289460554 +SiH4 -0.2881349780 -0.0343218153 +SiO -0.3770346943 -0.0817363519 diff --git a/Data/data_last/data_HF_LDA_VTZ b/Data/data_last/data_HF_LDA_VTZ new file mode 100644 index 0000000..655dfda --- /dev/null +++ b/Data/data_last/data_HF_LDA_VTZ @@ -0,0 +1,67 @@ +Be -0.0328403232 -0.0328403232 +BeH -0.0333112142 -0.0333112142 +C -0.0399485195 -0.0084949394 +C2H2 -0.0849965855 -0.0296190882 +C2H4 -0.0864061572 -0.0315258061 +C2H6 -0.0880404562 -0.0340607851 +CH -0.0413302162 -0.0117237767 +CH2_1A1 -0.0428572129 -0.0143815709 +CH2_3B1 -0.0408003787 -0.0124280237 +CH3 -0.0431380291 -0.0156341171 +CH3Cl -0.3166194633 -0.0532088892 +CH4 -0.0449196408 -0.0180463017 +CN -0.0912603884 -0.0323531423 +CO -0.1011930590 -0.0419937307 +CO2 -0.1599879155 -0.0728182686 +CS -0.3044220790 -0.0388309719 +Cl -0.2715722282 -0.0340569341 +Cl2 -0.5463425667 -0.0729578381 +ClF -0.3415357942 -0.0745239791 +ClO -0.3314516551 -0.0642742555 +F -0.0668747617 -0.0361331462 +F2 -0.1362881343 -0.0755422842 +H -0.0000000000 -0.0000000000 +H2CO -0.1022514602 -0.0450131478 +H2O -0.0617713722 -0.0322399028 +H2O2 -0.1207438165 -0.0611051082 +H2S -0.2626363464 -0.0277331601 +H3COH -0.1046309163 -0.0480217846 +H3CSH -0.3060610914 -0.0441646983 +HCN -0.0922496526 -0.0351700850 +HCO -0.1010129271 -0.0427855796 +HCl -0.2733501793 -0.0369265935 +HF -0.0700713703 -0.0401105799 +HOCl -0.3332228009 -0.0668987974 +Li -0.0251689099 -0.0251689099 +Li2 -0.0504159448 -0.0504159448 +LiF -0.0966901926 -0.0666239088 +LiH -0.0266035526 -0.0266035526 +N -0.0448049506 -0.0132551254 +N2 -0.0992004855 -0.0404608315 +N2H4 -0.1038895606 -0.0464816055 +NH -0.0478481181 -0.0176058940 +NH2 -0.0506063271 -0.0213497293 +NH3 -0.0527778405 -0.0244338035 +NO -0.1076417217 -0.0479410504 +Na -0.2343727105 -0.1975543616 +Na2 -0.4668386597 -0.3931859781 +NaCl -0.5097033140 -0.2364537132 +O -0.0558702067 -0.0245695929 +O2 -0.1158316523 -0.0553086721 +OH -0.0590843422 -0.0288073877 +P -0.2456341109 -0.0114740461 +P2 -0.5002737826 -0.0355974274 +PH2 -0.2488075304 -0.0173572571 +PH3 -0.2496659201 -0.0195922673 +S -0.2596844633 -0.0221965493 +S2 -0.5241098041 -0.0517786161 +SO -0.3202136791 -0.0537070378 +SO2 -0.3814101232 -0.0866690396 +Si -0.2346803144 -0.0069192747 +Si2 -0.4716941762 -0.0183999984 +Si2H6 -0.4738488595 -0.0281835638 +SiH2_1A1 -0.2368941775 -0.0113348692 +SiH2_3B1 -0.2352999383 -0.0096737348 +SiH3 -0.2364428294 -0.0122221515 +SiH4 -0.2370702209 -0.0143218218 +SiO -0.2972760417 -0.0404640914