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CCSD D2h

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Pierre-Francois Loos 2022-04-08 09:28:11 +02:00
parent b87280dada
commit 9d94daaf04
1 changed files with 5 additions and 1 deletions
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Manuscript/CBD.tex
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@ -562,6 +562,10 @@ PC-NEVPT2(12,12) &6-31+G(d)& $1.487$ & $3.296$ & $4.103$ \\
& aug-cc-pVTZ & $\bf 1.462$ & $3.063$ & $4.056$ \\ & aug-cc-pVTZ & $\bf 1.462$ & $3.063$ & $4.056$ \\
& aug-cc-pVQZ & $1.464$ & $3.043$ & $4.059$ \\[0.1cm] & aug-cc-pVQZ & $1.464$ & $3.043$ & $4.059$ \\[0.1cm]
%MRCI(12,12) &6-31+G(d)& & & $4.125$ \\[0.1cm] %MRCI(12,12) &6-31+G(d)& & & $4.125$ \\[0.1cm]
CCSD &6-31+G(d)& $1.346$ & $3.422$ & \\
& aug-cc-pVDZ & $1.319$ & $3.226$ & \\
& aug-cc-pVTZ & $1.317$ & $3.192$ & \\
& aug-cc-pVQZ & $1.323$ & $3.187$& \\[0.1cm]
CC3 &6-31+G(d)& $1.420$ & $3.341$ & $4.658$ \\ CC3 &6-31+G(d)& $1.420$ & $3.341$ & $4.658$ \\
& aug-cc-pVDZ & $1.396$ & $3.158$ & $4.711$ \\ & aug-cc-pVDZ & $1.396$ & $3.158$ & $4.711$ \\
& aug-cc-pVTZ & $1.402$ & $3.119$ & $4.777$ \\ & aug-cc-pVTZ & $1.402$ & $3.119$ & $4.777$ \\
@ -570,7 +574,7 @@ CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\
& aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\ & aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\
& aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm] & aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm]
CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\ CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\
& aug-cc-pVDZ & & $3.164$ & $4.041$ \\ & aug-cc-pVDZ & & $3.164$ & $4.040$ \\
& aug-cc-pVTZ & & $[3.128]$\fnm[1] & $[4.143]$\fnm[1]\\[0.1cm] & aug-cc-pVTZ & & $[3.128]$\fnm[1] & $[4.143]$\fnm[1]\\[0.1cm]
CCSDTQ &6-31+G(d)& & $3.340$ & $4.073$ \\ CCSDTQ &6-31+G(d)& & $3.340$ & $4.073$ \\
& aug-cc-pVDZ & & $[3.161]$\fnm[2]& $[4.047]$\fnm[2] \\ & aug-cc-pVDZ & & $[3.161]$\fnm[2]& $[4.047]$\fnm[2] \\