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Pierre-Francois Loos 2020-11-30 15:36:56 +01:00
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Manuscript/sfBSE.tex
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@ -555,7 +555,7 @@ All the static and dynamic BSE calculations have been performed with the softwar
\begin{squeezetable}
\begin{table*}
\caption{
Spin-flip excitations of \ce{Be} obtained for various methods with the 6-31G basis.
Spin-flip excitations (in eV) of \ce{Be} obtained for various methods with the 6-31G basis.
The $GW$ calculations are performed with a HF starting point.
\label{tab:Be}}
\begin{ruledtabular}
@ -564,15 +564,24 @@ All the static and dynamic BSE calculations have been performed with the softwar
& BSE@{\GOWO} & BSE@{\evGW} & dBSE@{\GOWO} & dBSE@{\evGW}
& ADC(2) & ADC(2)-x & ADC(3) & FCI \\
\hline
$^3P(1s^22s2p)$ & 3.210 & 3.332 & 2.874 & 2.111 & 2.399& 2.407& 2.363& 2.369 & 2.433 & 2.866 & 2.863 & 2.862 \\
$^1P(1s^22s2p)$ & 3.210 & 4.275& 4.922& 6.036 & 6.191& 6.199 & 6.263 & 6.273 & 6.255 &6.581 & 6.579 & 6.577 \\
$^3P(1s^22p^2)$ & 6.691 & 6.864& 7.112 & 7.480 & 7.792 & 7.788 & 7.824 & 7.820 & 7.745 & 7.664 & 7.658 & 7.669 \\
$^1P(1s^22p^2)$ & 7.598 & 7.762& 8.188 & 8.945 &9.373 & 9.388 & 9.424 & 9.441 & 9.047 & 8.612 & 8.618 & 8.624 \\
$^3P(1s^22s2p)$ & 3.210 & 3.332 & 2.874 & 2.111 & 2.399& 2.407& 2.363& 2.369 & 2.433 & 2.866 & 2.863 & 2.862 \\
$^1P(1s^22s2p)$ & 3.210 & 4.275& 4.922& 6.036 & 6.191& 6.199 & 6.263 & 6.273 & 6.255 &6.581 & 6.579 & 6.577 \\
$^3P(1s^22p^2)$ & 6.691 & 6.864& 7.112 & 7.480 & 7.792 & 7.788 & 7.824 & 7.820 & 7.745 & 7.664 & 7.658 & 7.669 \\
$^1P(1s^22p^2)$ & 7.598 & 7.762& 8.188 & 8.945 &9.373 & 9.388 & 9.424 & 9.441 & 9.047 & 8.612 & 8.618 & 8.624 \\
\end{tabular}
\end{ruledtabular}
\end{table*}
\end{squeezetable}
%%% %%% %%% %%%
%%% FIG 1 %%%
\begin{figure*}
\includegraphics[width=0.7\linewidth]{Be}
\caption{
Spin-flip excitation energies (in eV) of \ce{Be} obtained for various methods with the 6-31G basis.
\label{fig:Be}}
\end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Conclusion}
\label{sec:ccl}

741
Notebooks/sf-BSE.nb
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