diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index b4b41fa..a1a5aae 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -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}