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updated table

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eginer 2019-04-04 16:09:35 +02:00
parent d1510cdfe5
commit ea6320fac2
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15
Manuscript/G2-srDFT.tex
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@ -664,15 +664,15 @@ We begin the investigation of the behavior of the basis-set correction by the st
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$} Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$}
\\ \\
\\ \\
%\hline
%\ce{C2} & (FC)FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 144.9 \\
% & (FC)FCIQMC+F12 & 142.3 & 145.3 & & & \\
\hline \hline
\ce{C2} & (FC)FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 144.9 \\ \ce{C2} & ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & 144.9 \\
& (FC)FCIQMC+F12 & 142.3 & 145.3 & & & \\
\hline
& ex (FC)FCI & 132.0 & 140.3 & 143.6 & 144.3 & \\
\hline \hline
& ex (FC)FCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\ & ex (FC)FCI+LDA-val & 143.0 & 145.4 & 146.4 & 146.0 & \\
& ex (FC)FCI+PBE-val & 147.4 & 146.1 & 146.4 & 145.9 & \\ & ex (FC)FCI+PBE-val & 147.4 & 146.1 & 146.4 & 145.9 & \\
& exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\ % & exFCI+PBE-on-top-val & 143.3 & 144.7 & 145.7 & 145.6 & \\
%%%%%%%% \hline %%%%%%%% \hline
%%%%%%%% & ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ %%%%%%%% & ex (FC)FCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\
%%%%%%%% & ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\ %%%%%%%% & ex (FC)FCI+PBE & 146.1 & 143.9 & 145.9 & 145.12 & \\
@ -683,7 +683,7 @@ We begin the investigation of the behavior of the basis-set correction by the st
& & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ $E_{CQZC5Z}^{\infty}$ } & & \tabc{cc-pCVDZ} & \tabc{cc-pCVTZ} & \tabc{cc-pCVQZ} & \tabc{cc-pCV5Z} & \tabc{ $E_{CQZC5Z}^{\infty}$ }
\\ \\
\\ \\
\hline % \hline
%%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\ %%%%%%%% & ex (FC)FC-FCI & 130.5 & 140.5 & 143.8 & 144.9 & 147.1 \\
%%%%%%%% \hline %%%%%%%% \hline
%%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\ %%%%%%%% & ex (FC)FCI+LDA & 140.9 & 145.7 & 146.6 & 146.4 & \\
@ -772,6 +772,7 @@ We begin the investigation of the behavior of the basis-set correction by the st
%%%%%%%%\hline %%%%%%%%\hline
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\
& exFCI+PBE-val & 117.2 & 119.4 & 120.3 &120.4 & \\ & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &120.4 & \\
\hline
\hline \hline
& (FC)CCSD(T) & 103.9 & 113.6 & 117.1 & 118.6 & 120.0 \\ & (FC)CCSD(T) & 103.9 & 113.6 & 117.1 & 118.6 & 120.0 \\
& ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & 119.2 & 119.8 & \\ & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & 119.2 & 119.8 & \\
@ -789,9 +790,9 @@ We begin the investigation of the behavior of the basis-set correction by the st
%%%%%%%% \hline %%%%%%%% \hline
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ %%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
& exFCI+PBE -val & 33.1 & 37.9 & 38.5 & 38.9 & \\ & exFCI+PBE -val & 33.1 & 37.9 & 38.5 & 38.9 & \\
\hline
%%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ %%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
%%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ %%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\
\hline
\hline \hline
& (FC)CCSD(T) & 25.7 & 34.4 & 36.5 & 37.4 & 38.2 \\ & (FC)CCSD(T) & 25.7 & 34.4 & 36.5 & 37.4 & 38.2 \\
& ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & 37.2 & 38.2 & \\ & ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & 37.2 & 38.2 & \\