srDFT_GW/Data/GW20_FCI_def2TZVPP.dat

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2019-08-28 16:39:11 +02:00
He -0.289894792921678E+01 -0.199813972883586E+01 -0.0038571636 0.0000000000 -0.0035806541 0.0000000000 -0.0031251569 -0.0000000000
Ne -0.128809997579461E+03 -0.128026352315962E+03 -0.0460539206 -0.0386871198 -0.0500648716 -0.0422955614 -0.0458870961 -0.0385432911
H2 -0.117233947245108E+01 -0.569542685438022E+00 -0.0019842830 0.0000000000 -0.0017085864 0.0000000000 -0.0013741000 -0.0000000000
Li2 -0.149717833073704E+02 -0.147782095522413E+02 -0.0217272109 -0.0204345191 -0.0213625630 -0.0204451914 -0.0196244288 -0.0189775066
LiH -0.805644962837723E+01 -0.776385188084615E+01 -0.0121155737 -0.0102932442 -0.0116934503 -0.0101717994 -0.0107875682 -0.0094367422
FH -0.100344829139468E+03 -0.997558087685706E+02 -0.0386240824 -0.0329501012 -0.0399399250 -0.0341177006 -0.0360557816 -0.0305783652
Ar -0.527035764019300E+03 -0.526464526696896E+03 -0.0358802783 -0.0288543225 -0.0326612727 -0.0261352907 -0.0295168944 -0.0228633599
H2O -0.763373261663488E+02 -0.758755050056890E+02 -0.0307542952 -0.0263604940 -0.0302431589 -0.0258275236 -0.0268999464 -0.0227341447
LiF -0.107301086069928E+03 -0.106884975681761E+03 -0.0514480430 -0.0450056687 -0.0519197999 -0.0460329060 -0.0474740309 -0.0418821405
HCl -0.460332073704334E+03 -0.459869291004805E+03 -0.0280925640 -0.0226921252 -0.0248578353 -0.0200224645 -0.0222150758 -0.0173246388
BeO -0.897754223134428E+02 -0.894090648267961E+02 -0.0509447555 -0.0460763152 -0.0516326140 -0.0473621886 -0.0469359239 -0.0431694355
CO -0.113126109636453E+03 -0.112611101983186E+03 -0.0385396713 -0.0341159981 -0.0370265921 -0.0327644679 -0.0322298404 -0.0277802660
N2 -0.109378586774000E+03 -0.108811392014473E+03 -0.0384585362 -0.0339386301 -0.0369346985 -0.0323127285 -0.0320459451 -0.0269395571
CH4 -0.404387357989912E+02 -0.399108214904491E+02 -0.0167551312 -0.0146139742 -0.0149504597 -0.0130161638 -0.0130844154 -0.0112416773
BH3 -0.265387753779189E+02 -0.260509387940992E+02 -0.0091685446 -0.0071171478 -0.0078589883 -0.0060232861 -0.0065157300 -0.0049217267
NH3 -0.564760814057498E+02 -0.560790557111708E+02 -0.0229871563 -0.0196809289 -0.0214090056 -0.0183079551 -0.0189041721 -0.0159219086
BF -0.124505500449975E+03 -0.124098156850976E+03 -0.0435161787 -0.0405271245 -0.0442057797 -0.0415042228 -0.0397996074 -0.0375235568
BN -0.792687074069281E+02 -0.788311049898855E+02 -0.0254279502 -0.0220644469 -0.0232490277 -0.0201535766 -0.0190039807 -0.0161761030
SH2 -0.398932113634434E+03 -0.398553133014113E+03 -0.0209024026 -0.0168525153 -0.0179648964 -0.0144626125 -0.0158464539 -0.0124262891
F2 -0.199306041932363E+03 -0.198732049623193E+03 -0.0731518588 -0.0664127424 -0.0759144042 -0.0688798653 -0.0688227612 -0.0617867910