From 6baaa9a9951a3a5ee2d8da8a289ccbcade6e2e76 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 2 Apr 2019 12:32:12 +0200 Subject: [PATCH] added data_CC_vqz_g09 data_HF_vqz data_HF_vqz_g09 data_LDA_vqz data_PBE_vqz --- Big_data/Mixed_core/vqz/data_CC_vqz_g09 | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vqz/data_HF_vqz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vqz/data_HF_vqz_g09 | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vqz/data_LDA_vqz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vqz/data_PBE_vqz | 68 +++++++++++++++++++++++++ 5 files changed, 340 insertions(+) create mode 100644 Big_data/Mixed_core/vqz/data_CC_vqz_g09 create mode 100644 Big_data/Mixed_core/vqz/data_HF_vqz create mode 100644 Big_data/Mixed_core/vqz/data_HF_vqz_g09 create mode 100644 Big_data/Mixed_core/vqz/data_LDA_vqz create mode 100644 Big_data/Mixed_core/vqz/data_PBE_vqz diff --git a/Big_data/Mixed_core/vqz/data_CC_vqz_g09 b/Big_data/Mixed_core/vqz/data_CC_vqz_g09 new file mode 100644 index 0000000..bc652c3 --- /dev/null +++ b/Big_data/Mixed_core/vqz/data_CC_vqz_g09 @@ -0,0 +1,68 @@ +Be -0.14640082993D+02 +BeH -0.15221174050D+02 +C -0.37786447705D+02 +C2H2 -0.77209206009D+02 +C2H4 -0.78461619409D+02 +C2H6 -0.79698640985D+02 +CH -0.38418706669D+02 +CH2_1A1 -0.39071754359D+02 +CH2_3B1 -0.39087257474D+02 +CH3 -0.39772407249D+02 +CH3Cl -0.49960292293D+03 +CH4 -0.40450848876D+02 +CN -0.92591638542D+02 +CO -0.11318790475D+03 +CO2 -0.18838456325D+03 +CS -0.43571976695D+03 +Cl -0.45969324757D+03 +Cl2 -0.91947564418D+03 +ClF -0.55943785629D+03 +ClO -0.53478272671D+03 +F -0.99650199433D+02 +F2 -0.19935854395D+03 +H -0.499945568583 +H2CO -0.11436884198D+03 +H2O -0.76359763143D+02 +H2O2 -0.15140815198D+03 +H2S -0.39895549506D+03 +H3COH -0.11558880806D+03 +H3CSH -0.43820097840D+03 +HCN -0.93301254992D+02 +HCO -0.11371787862D+03 +HCl -0.46036210782D+03 +HF -0.10037316856D+03 +HOCl -0.53544450122D+03 +Li -0.74498272713D+01 +Li2 -0.14940903058D+02 +LiF -0.10731982189D+03 +LiH -0.80425827663D+01 +Mg -0.19967976443D+03 +N -0.54524683358D+02 +N2 -0.10940438477D+03 +N2H4 -0.11173585974D+03 +NH -0.55154450368D+02 +NH2 -0.55810717987D+02 +NH3 -0.56492989182D+02 +NO -0.12975451840D+03 +Na -0.16187085496D+03 +Na2 -0.32378072980D+03 +NaCl -0.62172064831D+03 +O -0.74993456741D+02 +O2 -0.15017356212D+03 +OH -0.75661553971D+02 +P -0.34082784835D+03 +P2 -0.68183204008D+03 +PH2 -0.34206968958D+03 +PH3 -0.34270793893D+03 +S -0.39766701064D+03 +S2 -0.79549120287D+03 +SO -0.47285245443D+03 +SO2 -0.54804663959D+03 +Si -0.28893754890D+03 +Si2 -0.57799220369D+03 +Si2H6 -0.58172021928D+03 +SiH2_1A1 -0.29017997596D+03 +SiH2_3B1 -0.29014781856D+03 +SiH3 -0.29079780777D+03 +SiH4 -0.29145070837D+03 +SiO -0.36422905944D+03 diff --git a/Big_data/Mixed_core/vqz/data_HF_vqz b/Big_data/Mixed_core/vqz/data_HF_vqz new file mode 100644 index 0000000..ceca7df --- /dev/null +++ b/Big_data/Mixed_core/vqz/data_HF_vqz @@ -0,0 +1,68 @@ +Be -14.57296812720507 +BeH -15.15305869213004 +C -37.68829840131491 +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 +Cl -459.4832372539939 +Cl2 -919.0068104548476 +ClF -558.9142126874182 +ClO -534.3072978482496 +F -99.40895185199540 +F2 -198.7711408659515 +H -0.4999455685829877 +H2CO -113.9207980948414 +H2O -76.06438613129674 +H2O2 -150.8483909003512 +H2S -398.7177323757796 +H3COH -115.0983986400604 +H3CSH -437.7636027344979 +HCN -92.91456547575764 +HCO -113.2955410939483 +HCl -460.1110660575816 +HF -100.0675593182348 +HOCl -534.9296674725636 +Li -7.432695138248977 +Li2 -14.87172889231322 +LiF -106.9906625964101 +LiH -7.987180957039606 +Mg -199.6142329065163 +N -54.40017589867441 +N2 -108.9908579848596 +N2H4 -111.2328360929977 +NH -54.97700699893048 +NH2 -55.58516596028572 +NH3 -56.22253619689485 +NO -129.2984052333838 +Na -161.8586764451329 +Na2 -323.7159444905621 +NaCl -621.4584958946538 +O -74.81084355524594 +O2 -149.6642168454166 +OH -75.42060366285608 +P -340.7183347139956 +P2 -681.4969440916274 +PH2 -341.8855049084376 +PH3 -342.4920950130430 +S -397.5066307289665 +S2 -795.0890819100345 +SO -472.3970417430064 +SO2 -547.3104871767462 +Si -288.8541070765065 +Si2 -577.7785895475525 +Si2H6 -581.3805126036702 +SiH2_1A1 -290.0337555547579 +SiH2_3B1 -290.0255204365699 +SiH3 -290.6433817048963 +SiH4 -291.2659988107308 +SiO -363.8503079460282 diff --git a/Big_data/Mixed_core/vqz/data_HF_vqz_g09 b/Big_data/Mixed_core/vqz/data_HF_vqz_g09 new file mode 100644 index 0000000..fc6c614 --- /dev/null +++ b/Big_data/Mixed_core/vqz/data_HF_vqz_g09 @@ -0,0 +1,68 @@ +Be -14.5729680887 +BeH -15.1530586561 +C -37.6882982133 +C2H2 -76.8547694185 +C2H4 -78.0690739126 +C2H6 -79.2647765432 +CH -38.2789458981 +CH2_1A1 -38.8944827373 +CH2_3B1 -38.9344873301 +CH3 -39.5755866163 +CH3Cl -499.154327809 +CH4 -40.2160189855 +CN -92.2241923890 +CO -112.788485682 +CO2 -187.720994643 +CS -435.359169203 +Cl -459.483237180 +Cl2 -919.006810421 +ClF -558.914212603 +ClO -534.307297509 +F -99.4089518009 +F2 -198.771140754 +H -0.499945568583 +H2CO -113.920797665 +H2O -76.0643858470 +H2O2 -150.848390371 +H2S -398.717732363 +H3COH -115.098398154 +H3CSH -437.763602519 +HCN -92.9145652836 +HCO -113.295540679 +HCl -460.111065983 +HF -100.067559272 +HOCl -534.929667132 +Li -7.43269512830 +Li2 -14.8717288551 +LiF -106.990662525 +LiH -7.98718094862 +Mg -199.614232889 +N -54.4001758826 +N2 -108.990857991 +N2H4 -111.232836051 +NH -54.9770069894 +NH2 -55.5851659656 +NH3 -56.2225361861 +NO -129.298404896 +Na -161.858676410 +Na2 -323.715944437 +NaCl -621.458495757 +O -74.8108432950 +O2 -149.664216374 +OH -75.4206033808 +P -340.718334671 +P2 -681.496943950 +PH2 -341.885504842 +PH3 -342.492094937 +S -397.506630709 +S2 -795.089081822 +SO -472.397041436 +SO2 -547.310486557 +Si -288.854107063 +Si2 -577.778589221 +Si2H6 -581.380512618 +SiH2_1A1 -290.033709154 +SiH2_3B1 -290.025484583 +SiH3 -290.643381704 +SiH4 -291.265998816 +SiO -363.850307683 diff --git a/Big_data/Mixed_core/vqz/data_LDA_vqz b/Big_data/Mixed_core/vqz/data_LDA_vqz new file mode 100644 index 0000000..064d188 --- /dev/null +++ b/Big_data/Mixed_core/vqz/data_LDA_vqz @@ -0,0 +1,68 @@ +Be -0.0226034950 -0.0226034950 +BeH -0.0224900019 -0.0224900019 +C -0.0256079522 -0.0038538522 +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 +Cl -0.2341230707 -0.0173300362 +Cl2 -0.4698487637 -0.0371925352 +ClF -0.2754060390 -0.0388641555 +ClO -0.2698072993 -0.0328873819 +F -0.0395812282 -0.0191105456 +F2 -0.0808598710 -0.0401906263 +H -0.0000000000 -0.0000000000 +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 +H3CSH -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 +Li -0.0231626228 -0.0231626228 +Li2 -0.0446972824 -0.0446972824 +LiF -0.0649189145 -0.0445551110 +LiH -0.0231480990 -0.0231480990 +Mg -0.2264253254 -0.1856126473 +N -0.0273911306 -0.0064716850 +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 +Na -0.2331713838 -0.1919151748 +Na2 -0.4598447837 -0.3779595981 +NaCl -0.4675955584 -0.2101734902 +O -0.0334892673 -0.0125171033 +O2 -0.0698591368 -0.0283863947 +OH -0.0352276617 -0.0145259529 +P -0.2234275884 -0.0051410935 +P2 -0.4518257024 -0.0170555308 +PH2 -0.2246236901 -0.0077971807 +PH3 -0.2248048501 -0.0086965341 +S -0.2284186759 -0.0108513269 +S2 -0.4590981218 -0.0254211398 +SO -0.2645103409 -0.0271060187 +SO2 -0.3014393007 -0.0445448605 +Si -0.2242036412 -0.0030920144 +Si2 -0.4497544981 -0.0088170087 +Si2H6 -0.4463545366 -0.0121795688 +SiH2_1A1 -0.2184517625 -0.0041135456 +SiH2_3B1 -0.2175495369 -0.0034810085 +SiH3 -0.2228388010 -0.0051119460 +SiH4 -0.2225532924 -0.0060466993 +SiO -0.2612306201 -0.0208146830 diff --git a/Big_data/Mixed_core/vqz/data_PBE_vqz b/Big_data/Mixed_core/vqz/data_PBE_vqz new file mode 100644 index 0000000..b08ed21 --- /dev/null +++ b/Big_data/Mixed_core/vqz/data_PBE_vqz @@ -0,0 +1,68 @@ +Be -0.0235576391 -0.0235576391 +BeH -0.0233187352 -0.0233187352 +C -0.0282419648 -0.0030630717 +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 +Cl -0.3049264563 -0.0151517552 +Cl2 -0.6115265305 -0.0328159656 +ClF -0.3534094480 -0.0356824329 +ClO -0.3459213824 -0.0294651929 +F -0.0466591205 -0.0180274063 +F2 -0.0951614651 -0.0382108562 +H 0.0000000000 0.0000000000 +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 +H3CSH -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 +Li -0.0229061346 -0.0229061346 +Li2 -0.0443718286 -0.0443718286 +LiF -0.0715679455 -0.0430849575 +LiH -0.0229240227 -0.0229240227 +Mg -0.2693724773 -0.2385173258 +N -0.0311725114 -0.0051870823 +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 +Na -0.2679628225 -0.2384841339 +Na2 -0.5305653690 -0.4701905209 +NaCl -0.5733153392 -0.2542499358 +O -0.0385850054 -0.0111393989 +O2 -0.0801288314 -0.0258081091 +OH -0.0403410267 -0.0131757347 +P -0.2832432046 -0.0038792450 +P2 -0.5715948895 -0.0142105257 +PH2 -0.2847421392 -0.0064345085 +PH3 -0.2850974801 -0.0072918966 +S -0.2933872745 -0.0089693058 +S2 -0.5892125042 -0.0216204348 +SO -0.3347796338 -0.0239853905 +SO2 -0.3771947300 -0.0403339942 +Si -0.2782040705 -0.0023024058 +Si2 -0.5579772157 -0.0070053890 +Si2H6 -0.5569365141 -0.0101399098 +SiH2_1A1 -0.2746496044 -0.0033834099 +SiH2_3B1 -0.2738695084 -0.0027802493 +SiH3 -0.2779812881 -0.0041906696 +SiH4 -0.2780650968 -0.0050538603 +SiO -0.3208553523 -0.0185333513