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F2 of until VQZ

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eginer 2019-03-15 19:00:53 +01:00
parent 785556ed33
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Manuscript/G2-srDFT.pdf
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Manuscript/G2-srDFT.tex
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@ -100,7 +100,7 @@ The
\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$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.}
\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$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets. $^a$ Results from Ref\cite{BytLaiRuedenJCP05} }
\begin{ruledtabular}
\begin{tabular}{lccccccc}
%\hline
@ -111,7 +111,7 @@ V3Z & 139.9 & 140.3 & 145.3 & 142.8
V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 147.0 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 146.5 \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{Estimated exact $^a$} \\
& \multicolumn{5}{c}{ 146.9} \\
\end{tabular}
\end{ruledtabular}
@ -119,7 +119,7 @@ V5Z & - & 144.3 & - & 145.1
\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.}
\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. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. }
\begin{ruledtabular}
\begin{tabular}{lccccc}
%\hline
@ -131,7 +131,7 @@ V4Z & 223.5 & 227.9 & 228.8
V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 228.3 \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 227.6} \\
& \multicolumn{5}{c}{228.5$^a$ } \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
@ -139,19 +139,19 @@ V5Z & 225.7 & 227.9 & 228.4
\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.}
\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. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. }
\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 \\
V2Z & 27.5 & 30.8 & 31.1 & 32.1 & 32.4 \\
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} \\
& \multicolumn{5}{c}{ 38.2$^a$} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
@ -159,7 +159,7 @@ V5Z & & &
\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.}
\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. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. }
\begin{ruledtabular}
\begin{tabular}{lccccc}
%\hline
@ -171,7 +171,7 @@ V4Z & 118.0 & 120.0 & 120.2
V5Z & & & & & \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 120.4} \\
& \multicolumn{5}{c}{120.2 $^a$} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}