diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index b162b65..07ff258 100644 Binary files a/Manuscript/G2-srDFT.pdf and b/Manuscript/G2-srDFT.pdf differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 31d74de..1f23909 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -117,6 +117,70 @@ V5Z & - & 144.3 & - & 145.1 \end{ruledtabular} \label{conv_He_table} \end{table*} + +\begin{table*} +\caption{Dissociation energy ($D_e$) in kcal/mol of the N$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} +\begin{ruledtabular} +\begin{tabular}{lccccc} +%\hline + & CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\ +\hline +V2Z & 200.9 & 216.3 & 218.2 & 222.3 & 225.8 \\ +V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 229.5 \\ +V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 230.3 \\ +V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 229.7 \\ +%\hline + & \multicolumn{5}{c}{Estimated exact} \\ + & \multicolumn{5}{c}{ 227.6} \\ +\end{tabular} +\end{ruledtabular} +\label{conv_He_table} +\end{table*} + + +\begin{table*} +\caption{Dissociation energy ($D_e$) in kcal/mol of the F$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} +\begin{ruledtabular} +\begin{tabular}{lccccc} +%\hline + & CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\ +\hline +V2Z & 27.5 & 30.8 & 31.1 & 32.1 & 32.3 \\ +V3Z & 35.4 & 37.0 & 37.5 & 37.5 & 37.8 \\ +V4Z & 37.5 & 38.7 & 38.8 & 38.7 & 38.8 \\ +V5Z & & & & & \\ +%\hline + & \multicolumn{5}{c}{Estimated exact} \\ + & \multicolumn{5}{c}{ 39.0} \\ +\end{tabular} +\end{ruledtabular} +\label{conv_He_table} +\end{table*} + + +\begin{table*} +\caption{Dissociation energy ($D_e$) in kcal/mol of the O$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} +\begin{ruledtabular} +\begin{tabular}{lccccc} +%\hline + & CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\ +\hline +V2Z & 105.3 & 111.8 & 112.5 & 115.0 & 117.3 \\ +V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 120.5 \\ +V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 121.2 \\ +V5Z & & & & & \\ +%\hline + & \multicolumn{5}{c}{Estimated exact} \\ + & \multicolumn{5}{c}{ 120.4} \\ +\end{tabular} +\end{ruledtabular} +\label{conv_He_table} +\end{table*} + + + + + % \bibliography{G2-srDFT}