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table water

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Pierre-Francois Loos 2019-05-18 14:26:09 +02:00
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Manuscript/Ex-srDFT.tex
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@ -215,6 +215,66 @@ In the present study, we rely on the recently proposed short-range density-funct
\end{squeezetable}
%%% %%% %%%
%%% TABLE 1 %%%
\begin{squeezetable}
\begin{table*}
\caption{
Vertical absorption energies $\Ead$ (in eV) of excited states of water for various methods and basis sets.}
\begin{ruledtabular}{}
\begin{tabular}{llddddddddddddd}
& & & \mc{12}{c}{Deviation with respect to TBE}
\\
\cline{4-15}
& & & \mc{3}{c}{exFCI}
& \mc{3}{c}{exFCI+PBEot}
& \mc{3}{c}{exFCI+PBE}
& \mc{3}{c}{exFCI+LDA}
\\
\cline{4-6} \cline{7-9} \cline{10-12} \cline{13-15}
Molecule & Transition & \tabc{TBE} & \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
\\
\hline
Water & \tabc{$1\,^{1}A_1 \ra 1\,^{1}B_1$} & 7.70 & -0.17 & -0.07 &
& -0.19 & +0.00 &
& -0.02 & -0.01 &
& -0.04 & -0.01 &
\\
& \tabc{$1\,^{1}A_1 \ra 1\,^{1}A_2$} & 9.47 & -0.15 & -0.06 &
& +0.03 & +0.01 &
& +0.00 & +0.00 &
& -0.03 & +0.00 &
\\
& \tabc{$1\,^{1}A_1 \ra 1\,^{1}A_1$} & 9.97 & -0.03 & +0.02 &
& +0.13 & +0.08 &
& +0.10 & +0.07 &
& +0.09 & 0.07 &
\\
& \tabc{$1\,^{1}A_1 \ra 3\,^{1}B_1$} & 7.33 & -0.19 & -0.08 &
& +0.02 & +0.00 &
& +0.05 & +0.01 &
& 0.00 & +0.00 &
\\
& \tabc{$1\,^{1}A_1 \ra 3\,^{1}A_2$} & 9.30 & -0.16 & -0.06 &
& +0.04 & +0.02 &
& +0.07 & +0.03 &
& +0.03 & 0.03 &
\\
& \tabc{$1\,^{1}A_1 \ra 3\,^{1}A_1$} & 9.59 & -0.11 & -0.05 &
& +0.07 & +0.02 &
& +0.09 & +0.03 &
& +0.06 & 0.03 &
\\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
%%% %%% %%%
%%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion}
\label{sec:ccl}