From 7a413dc9d3d3ec35b42bcc3c2b27499341d5e853 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 28 Feb 2019 13:43:25 +0100 Subject: [PATCH] added data_HF_LDA_VDZ --- Data/data_last/data_HF_LDA_VDZ | 69 ++++++++++++++++++++++++++++++++++ 1 file changed, 69 insertions(+) create mode 100644 Data/data_last/data_HF_LDA_VDZ diff --git a/Data/data_last/data_HF_LDA_VDZ b/Data/data_last/data_HF_LDA_VDZ new file mode 100644 index 0000000..9bdce69 --- /dev/null +++ b/Data/data_last/data_HF_LDA_VDZ @@ -0,0 +1,69 @@ +# System LDA_HF LDA_HF_FC +Be -0.0413580566 -0.0413580566 +BeH -0.0450856916 -0.0457546512 +C2H2 -0.1449187771 -0.0671991159 +C2H4 -0.1515320113 -0.0738827582 +C2H6 -0.1592512600 -0.0819275289 +C -0.0592806028 -0.0208411750 +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 +CH -0.0667193379 -0.0281948854 +Cl2 -0.6571357917 -0.1338091026 +Cl -0.3249930015 -0.0637893721 +ClF -0.4439126079 -0.1429415445 +ClO -0.4249104822 -0.1246393930 +CN -0.1482231943 -0.0694576615 +CO2 -0.2667358944 -0.1488446171 +CO -0.1652377537 -0.0863800304 +CS -0.3748748271 -0.0760708540 +F2 -0.2296514864 -0.1508456690 +F -0.1122102752 -0.0732567571 +H2CO -0.1742509697 -0.0959376265 +H2O2 -0.2063241867 -0.1271406879 +H2O -0.1079801450 -0.0684082413 +H2S -0.3141610577 -0.0554992580 +H3COH -0.1835012722 -0.1053489026 +H3CSH -0.3914986878 -0.0939337897 +H 0. 0. +HCl -0.3309236321 -0.0698111102 +HCN -0.1545935021 -0.0762276256 +HCO -0.1687614617 -0.0908454120 +HF -0.1210508299 -0.0815937734 +HOCl -0.4315670597 -0.1305042774 +Li2 -0.0747226381 -0.0747226381 +Li -0.0382812554 -0.0368164063 +LiF -0.1596952023 -0.1203002115 +LiH -0.0417651627 -0.0417651627 +N2 -0.1643645536 -0.0852551071 +N2H4 -0.1824606556 -0.1037575760 +Na2 -0.4953920494 -0.4204775669 +Na -0.2480685625 -0.2107304769 +NaCl -0.5824752009 -0.2836828984 +N -0.0699518347 -0.0315557751 +NH2 -0.0878839215 -0.0492364527 +NH3 -0.0950239449 -0.0558001353 +NH -0.0794985203 -0.0411588694 +NO -0.1782311673 -0.0999463365 +O2 -0.1924190050 -0.1147166891 +O -0.0910218160 -0.0522199260 +OH -0.1002096843 -0.0611934979 +P2 -0.5842335925 -0.0686849484 +P -0.2822735770 -0.0260210757 +PH2 -0.2942396735 -0.0380335881 +PH3 -0.2988709483 -0.0427233963 +S2 -0.6165669035 -0.0989458050 +S -0.3030236822 -0.0441111697 +Si2 -0.5502592980 -0.0398921778 +Si2H6 -0.5725829459 -0.0646661584 +Si -0.2714294650 -0.0161717760 +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 +SO2 -0.5087828756 -0.1716096460 +SO -0.4047204647 -0.1076578823 +~