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basis effects and TDA

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Pierre-Francois Loos 2020-05-20 17:30:49 +02:00
parent 95ada25771
commit a953cbe210
1 changed files with 8 additions and 8 deletions
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BSEdyn.tex
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@ -679,12 +679,12 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
\label{tab:BigTabSi} \label{tab:BigTabSi}
} }
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{llrrrrrrrrrrrrrrr} \begin{tabular}{llddddddddddddddd}
& & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{BSE@{\evGW}@HF} \\ & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{BSE@{\evGW}@HF} \\
\cline{3-7} \cline{8-12} \cline{3-7} \cline{8-12}
Mol. & State & $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
& $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
& CIS(D) & ADC(2) & CCSD & CC2 & CC3 \\ & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\
\hline \hline
\ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 & & & & & & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\ \ce{HCl} & $^1\Pi$(CT) & 13.43 & 8.30 & 8.19 & -0.11 & 1.009 & & & & & & 6.07 & 7.97 & 7.91 & 7.96 & 7.84 \\
\\ \\
@ -730,12 +730,12 @@ All the BSE calculations have been performed with our locally developed $GW$ sof
\label{tab:BigTabTr} \label{tab:BigTabTr}
} }
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{llrrrrrrrrrrrrrrr} \begin{tabular}{llddddddddddddddd}
& & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{BSE@{\evGW}@HF} \\ & & \mc{5}{c}{BSE@{\GOWO}@HF} & \mc{5}{c}{BSE@{\evGW}@HF} \\
\cline{3-7} \cline{8-12} \cline{3-7} \cline{8-12}
Mol. & State & $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ Mol. & State & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
& $\Eg^{\GW}$ & $\Om{m}{\stat}$ & $\Om{m}{\dyn}$ & $\Delta\Om{m}{\dyn}$ & $Z_{m}$ & \tabc{$\Eg^{\GW}$} & \tabc{$\Om{m}{\stat}$} & \tabc{$\Om{m}{\dyn}$} & \tabc{$\Delta\Om{m}{\dyn}$} & \tabc{$Z_{m}$}
& CIS(D) & ADC(2) & CCSD & CC2 & CC3 \\ & \tabc{CIS(D)} & \tabc{ADC(2)} & \tabc{CCSD} & \tabc{CC2} & \tabc{CC3} \\
\hline \hline
\ce{H2O} & $^3B_1(n \ra 3s)$ & 13.58 & 8.14 & 7.98 & -0.15 & 1.014 & & & & & & 7.25 & 6.86 & 7.20 & 6.91 & 7.28 \\ \ce{H2O} & $^3B_1(n \ra 3s)$ & 13.58 & 8.14 & 7.98 & -0.15 & 1.014 & & & & & & 7.25 & 6.86 & 7.20 & 6.91 & 7.28 \\
& $^3A_2(n \ra 3p)$ & & 9.97 & 9.89 & -0.07 & 1.008 & & & & & & 9.24 & 8.72 & 9.20 & 8.77 & 9.26 \\ & $^3A_2(n \ra 3p)$ & & 9.97 & 9.89 & -0.07 & 1.008 & & & & & & 9.24 & 8.72 & 9.20 & 8.77 & 9.26 \\