From 38f974978899832587a1dd21095a4f842d669ce2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 3 Nov 2020 22:42:28 +0100 Subject: [PATCH] update MP5 and CCSD(T) --- CC_cc-pvdz.txt | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/CC_cc-pvdz.txt b/CC_cc-pvdz.txt index 458e88c..12319c2 100644 --- a/CC_cc-pvdz.txt +++ b/CC_cc-pvdz.txt @@ -27,6 +27,7 @@ CC4 -193.546686469127337 -0.738366684546823 CCSD -193.515557363805186 -0.707237579224683 CCSDT -193.544566492999309 -0.736246708418799 CCSDTQ +CCSD(T) -193.5438903 -0.7355705154 ===== Furan @@ -56,6 +57,7 @@ CC4 -229.410178829371802 -0.766866256888079 CCSD -229.378285257894248 -0.734972685409664 CCSDT -229.407644692870491 -0.764332120385917 CCSDTQ -229.409966781261375 -0.76665420877679 +CCSD(T) -229.4073471 -0.7640345275 Dalton HF -228.643312572485 @@ -96,6 +98,7 @@ HF -224.835356714467 MP2 -225.555786629729 -0.720429915262 MP3 -225.573185257380885 -0.737828542914060 MP4 -225.612580404402507 -0.777223689935675 +MP5 -225.6061324 -0.7707756855 CC2 -225.564372509771 -0.729015795304 CC3 -225.611468227039040 -0.776111512572204 CC4 -225.612560996345906 -0.777204281879068 @@ -153,6 +156,7 @@ HF -551.321002444800 MP2 -551.982490121638 -0.661487676839 MP3 -552.010435926354262 -0.689433481554693 MP4 -552.047578798893028 -0.726576354093504 +MP5 -552.0426013 -0.7215988552 CC2 -551.990538291387 -0.669535846587 CC3 -552.047270750728444 -0.726268305928940 CC4 -552.048664989321765 -0.727662544525096 @@ -190,6 +194,7 @@ CC4 -231.582831060510870 -0.860586074871286 CCSD -231.544033762253434 -0.821788776613854 CCSDT -231.580171299040643 -0.857926313401076 CCSDTQ +CCSD(T) -231.5797739 -0.8575289144 ======== Pyrazine @@ -219,6 +224,7 @@ CC4 -263.605647787083853 -0.902636842327822 CCSD -263.564039462108155 -0.861028517352127 CCSDT -263.602361678440957 -0.899350733684886 CCSDTQ +CCSD(T) -263.6024318 -0.8994208552 ========== Pyridazine