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update MP5 and CCSD(T)

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Pierre-Francois Loos 2020-11-03 22:42:28 +01:00
parent 548dd4bbbb
commit 38f9749788
1 changed files with 6 additions and 0 deletions
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6
CC_cc-pvdz.txt
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@ -27,6 +27,7 @@ CC4 -193.546686469127337 -0.738366684546823
CCSD -193.515557363805186 -0.707237579224683 CCSD -193.515557363805186 -0.707237579224683
CCSDT -193.544566492999309 -0.736246708418799 CCSDT -193.544566492999309 -0.736246708418799
CCSDTQ CCSDTQ
CCSD(T) -193.5438903 -0.7355705154
===== =====
Furan Furan
@ -56,6 +57,7 @@ CC4 -229.410178829371802 -0.766866256888079
CCSD -229.378285257894248 -0.734972685409664 CCSD -229.378285257894248 -0.734972685409664
CCSDT -229.407644692870491 -0.764332120385917 CCSDT -229.407644692870491 -0.764332120385917
CCSDTQ -229.409966781261375 -0.76665420877679 CCSDTQ -229.409966781261375 -0.76665420877679
CCSD(T) -229.4073471 -0.7640345275
Dalton Dalton
HF -228.643312572485 HF -228.643312572485
@ -96,6 +98,7 @@ HF -224.835356714467
MP2 -225.555786629729 -0.720429915262 MP2 -225.555786629729 -0.720429915262
MP3 -225.573185257380885 -0.737828542914060 MP3 -225.573185257380885 -0.737828542914060
MP4 -225.612580404402507 -0.777223689935675 MP4 -225.612580404402507 -0.777223689935675
MP5 -225.6061324 -0.7707756855
CC2 -225.564372509771 -0.729015795304 CC2 -225.564372509771 -0.729015795304
CC3 -225.611468227039040 -0.776111512572204 CC3 -225.611468227039040 -0.776111512572204
CC4 -225.612560996345906 -0.777204281879068 CC4 -225.612560996345906 -0.777204281879068
@ -153,6 +156,7 @@ HF -551.321002444800
MP2 -551.982490121638 -0.661487676839 MP2 -551.982490121638 -0.661487676839
MP3 -552.010435926354262 -0.689433481554693 MP3 -552.010435926354262 -0.689433481554693
MP4 -552.047578798893028 -0.726576354093504 MP4 -552.047578798893028 -0.726576354093504
MP5 -552.0426013 -0.7215988552
CC2 -551.990538291387 -0.669535846587 CC2 -551.990538291387 -0.669535846587
CC3 -552.047270750728444 -0.726268305928940 CC3 -552.047270750728444 -0.726268305928940
CC4 -552.048664989321765 -0.727662544525096 CC4 -552.048664989321765 -0.727662544525096
@ -190,6 +194,7 @@ CC4 -231.582831060510870 -0.860586074871286
CCSD -231.544033762253434 -0.821788776613854 CCSD -231.544033762253434 -0.821788776613854
CCSDT -231.580171299040643 -0.857926313401076 CCSDT -231.580171299040643 -0.857926313401076
CCSDTQ CCSDTQ
CCSD(T) -231.5797739 -0.8575289144
======== ========
Pyrazine Pyrazine
@ -219,6 +224,7 @@ CC4 -263.605647787083853 -0.902636842327822
CCSD -263.564039462108155 -0.861028517352127 CCSD -263.564039462108155 -0.861028517352127
CCSDT -263.602361678440957 -0.899350733684886 CCSDT -263.602361678440957 -0.899350733684886
CCSDTQ CCSDTQ
CCSD(T) -263.6024318 -0.8994208552
========== ==========
Pyridazine Pyridazine