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some SF-EOM-CCSD results

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EnzoMonino 2022-05-20 10:53:41 +02:00
parent 3b2226ed13
commit deaa7af595
1 changed files with 8 additions and 5 deletions
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Manuscript/CBD.tex
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@ -491,10 +491,10 @@ SF-ADC(2.5) & 6-31+G(d) & $1.496$ & $3.328$ & $4.219$ \\
& aug-cc-pVTZ & $1.475$ & $3.131$ & $4.178$ \\[0.1cm]
SF-ADC(3) & 6-31+G(d) & $1.435$ & $3.352$ & $4.242$ \\
& aug-cc-pVDZ & $1.422$ & $3.180$ & $4.208$ \\
& aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\
% SF-EOM-CCSD & 6-31+G(d) & $1.663$ & $3.515$ & $4.275$ \\
% & aug-cc-pVDZ & $1.611$ & $3.315$ & $3.856$ \\
% & aug-cc-pVTZ & $1.609$ & $3.293$ & $4.245$ \\[0.1cm]
& aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\[0.1cm]
\alert{SF-EOM-CCSD} & \alert{6-31+G(d)} & \alert{$1.663$} & \alert{$3.515$} & \alert{$4.275$} \\
& \alert{aug-cc-pVDZ} & \alert{$1.611$} & \alert{$3.315$} & \alert{$4.216$} \\
& \alert{aug-cc-pVTZ} & \alert{$1.609$} & \alert{$3.293$} & \alert{$4.245$} \\[0.1cm]
%SF-EOM-CC(2,3) & 6-31+G(d) & $1.490$ & $3.333$ & $4.061$ \\
%& aug-cc-pVDZ & $1.464$ & $3.156$ & $4.027$ \\
\end{tabular}
@ -703,7 +703,10 @@ SF-ADC(2.5) & 6-31+G(d) & $0.234$ & $1.705$ & $2.087$ \\
& aug-cc-pVTZ & $0.168$ & $1.594$ & $1.849$ \\[0.1cm]
SF-ADC(3) & 6-31+G(d) & $0.123$ & $1.650$ & $2.078$ \\
& aug-cc-pVDZ & $0.088$ & $1.571$ & $1.878$ \\
& aug-cc-pVTZ & $0.079$ & $1.575$ & $1.853$ \\
& aug-cc-pVTZ & $0.079$ & $1.575$ & $1.853$ \\[0.1cm]
\alert{SF-EOM-CCSD} & \alert{6-31+G(d)} & \alert{$0.446$} & \alert{$1.875$} & \alert{$2.326$} \\
& \alert{aug-cc-pVDZ} & \alert{$0.375$} & \alert{$1.776$} & \alert{$2.102$} \\
& \alert{aug-cc-pVTZ}& \alert{$0.354$} & \alert{$1.768$} & \alert{$2.060$} \\
\end{tabular}
\end{ruledtabular}