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added tab for C2

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Emmanuel Giner 2019-02-28 13:00:33 +01:00
parent 4b575a7bf0
commit e904673df2
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Manuscript/G2-srDFT.tex
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@ -84,6 +84,27 @@
%%%%%%%%%%%%%%%%%%%%%%%%
\section{Results}
%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-FC}}$ (frozen core interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.}
\begin{ruledtabular}
\begin{tabular}{lccccc}
%\hline
& FCIQMC & CIPSI & FCIQMC+F$_{12}$ & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-FC}}$ \\
\hline
V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 140.9 \\
V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.1 \\
V4Z & - & 143.6 & - & 145.8 & 146.3 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 146.9} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
\end{table*}
%
\bibliography{Ex-srDFT}