diff --git a/Table.tex b/Manuscript/Table.tex similarity index 100% rename from Table.tex rename to Manuscript/Table.tex diff --git a/sfBSE.bib b/Manuscript/sfBSE.bib similarity index 100% rename from sfBSE.bib rename to Manuscript/sfBSE.bib diff --git a/sfBSE.rty b/Manuscript/sfBSE.rty similarity index 100% rename from sfBSE.rty rename to Manuscript/sfBSE.rty diff --git a/sfBSE.tex b/Manuscript/sfBSE.tex similarity index 98% rename from sfBSE.tex rename to Manuscript/sfBSE.tex index ab122dc..b2f389b 100644 --- a/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -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} diff --git a/Notebooks/sf-BSE.nb b/Notebooks/sf-BSE.nb new file mode 100644 index 0000000..115e38d --- /dev/null +++ b/Notebooks/sf-BSE.nb @@ -0,0 +1,4499 @@ +(* Content-type: application/vnd.wolfram.mathematica *) + +(*** Wolfram Notebook File ***) +(* http://www.wolfram.com/nb *) + +(* CreatedBy='Mathematica 12.1' *) + +(*CacheID: 234*) +(* Internal cache information: 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