loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

tatable

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-03-18 15:17:17 +01:00
parent 0aaf7328e3
commit 05ba2e8a17
2 changed files with 11 additions and 80 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

BIN
Manuscript/G2-srDFT.pdf
View File

Binary file not shown.

91
Manuscript/G2-srDFT.tex
View File

@ -39,6 +39,7 @@
\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} \newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
\newcommand{\ra}{\rightarrow} \newcommand{\ra}{\rightarrow}
\newcommand{\De}{D_\text{e}}
% units % units
\newcommand{\IneV}[1]{#1 eV} \newcommand{\IneV}[1]{#1 eV}
@ -100,7 +101,10 @@ The
\subsection{The case of C$_2$ and the comparison with the F12 methods.} \subsection{The case of C$_2$ and the comparison with the F12 methods.}
\begin{table*} \begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F12, 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} } \caption{
\label{tab:diatomics}
Dissociation energy ($\De$) in kcal/mol of the \ce{C2}, \ce{O2}, \ce{N2} and \ce{F2} molecules computed with various methods and basis sets.
}
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{llddddd} \begin{tabular}{llddddd}
& & \mc{4}{c}{Dunning's basis set} & & \mc{4}{c}{Dunning's basis set}
@ -109,7 +113,7 @@ The
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.} Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.}
\\ \\
\hline \hline
\ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5) \\ \ce{C2} & FCIQMC & 130.0(1) & 139.9(3) & 143.3(2) & & 146.9(5)\fnm[1] \\
& FCIQMC+F12 & 142.3 & 145.3 & & & \\ & FCIQMC+F12 & 142.3 & 145.3 & & & \\
& exFCI & 132.0 & 140.3 & 143.6 & 144.3 & \\ & exFCI & 132.0 & 140.3 & 143.6 & 144.3 & \\
& exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\ & exFCI+LDA & 141.9 & 142.8 & 145.8 & 146.2 & \\
@ -117,19 +121,19 @@ The
& exFCI+PBE & 142.7 & 142.7 & 145.3 & 144.9 & \\ & exFCI+PBE & 142.7 & 142.7 & 145.3 & 144.9 & \\
& exFCI+PBE(FC) & 143.3 & 144.7 & 145.7 & 145.6 & \\ & exFCI+PBE(FC) & 143.3 & 144.7 & 145.7 & 145.6 & \\
\\ \\
\ce{O2} & exFCI & 105.3 & 114.6 & 118.0 & & 120.2 \\ \ce{O2} & exFCI & 105.3 & 114.6 & 118.0 & & 120.2\fnm[2] \\
& exFCI+LDA & 111.8 & 117.2 & 120.0 & & \\ & exFCI+LDA & 111.8 & 117.2 & 120.0 & & \\
& exFCI+LDA(FC) & 112.5 & 118.5 & 120.2 & & \\ & exFCI+LDA(FC) & 112.5 & 118.5 & 120.2 & & \\
& exFCI+PBE & 115.0 & 118.4 & 120.2 & & \\ & exFCI+PBE & 115.0 & 118.4 & 120.2 & & \\
& exFCI+PBE(FC) & 116.1 & 119.4 & 120.5 & & \\ & exFCI+PBE(FC) & 116.1 & 119.4 & 120.5 & & \\
\\ \\
\ce{N2} & exFCI & 200.9 & 217.1 & 223.5 & 225.7 & 228.5 \\ \ce{N2} & exFCI & 200.9 & 217.1 & 223.5 & 225.7 & 228.5\fnm[2] \\
& exFCI+LDA & 216.3 & 223.1 & 227.9 & 227.9 & \\ & exFCI+LDA & 216.3 & 223.1 & 227.9 & 227.9 & \\
& exFCI+LDA(FC) & 218.2 & 225.8 & 228.8 & 228.4 & \\ & exFCI+LDA(FC) & 218.2 & 225.8 & 228.8 & 228.4 & \\
& exFCI+PBE & 222.3 & 224.6 & 227.7 & 227.7 & \\ & exFCI+PBE & 222.3 & 224.6 & 227.7 & 227.7 & \\
& exFCI+PBE(FC) & 224.8 & 226.7 & 228.3 & 228.3 & \\ & exFCI+PBE(FC) & 224.8 & 226.7 & 228.3 & 228.3 & \\
\\ \\
\ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2 \\ \ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\
& exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
& exFCI+LDA(FC) & 31.1 & 37.5 & 38.8 & 38.8 & \\ & exFCI+LDA(FC) & 31.1 & 37.5 & 38.8 & 38.8 & \\
& exFCI+PBE & 32.1 & 37.5 & 38.7 & & \\ & exFCI+PBE & 32.1 & 37.5 & 38.7 & & \\
@ -137,84 +141,11 @@ The
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\fnt[1]{Results from Ref.~\onlinecite{BytLaiRuedenJCP05}.}
\fnt[2]{Results from Ref.~\onlinecite{PetTouUmr-JCP-12}.}
\end{table*} \end{table*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{table*}
\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F12, 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}
& FCIQMC & CIPSI & FCIQMC+F12 & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
\hline
V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 142.9 & 142.7 & 143.3 \\
V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.5 & 142.7 & 144.7 \\
V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 145.7 \\
V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 145.6 \\
& \multicolumn{5}{c}{Estimated exact $^a$} \\
& \multicolumn{5}{c}{ 146.9} \\
\end{tabular}
\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+F12, 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}
& 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 & 224.8 \\
V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 226.7 \\
V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 228.3 \\
V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 228.3 \\
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{228.5$^a$ } \\
\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+F12, 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 & 32.4 \\
V3Z & 35.4 & 37.0 & 37.5 & 37.5 & 37.8 \\
V4Z & 37.5 & 38.7 & 38.8 & 38.7 & 38.8 \\
V5Z & 38.0 & 38.7 & 38.8 & & 38.8 \\
%\hline
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{ 38.2$^a$} \\
\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+F12, 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}
& 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 & 116.1 \\
V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 119.4 \\
V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 120.5 \\
V5Z & & & & & \\
& \multicolumn{5}{c}{Estimated exact} \\
& \multicolumn{5}{c}{120.2 $^a$} \\
\end{tabular}
\end{ruledtabular}
\label{conv_He_table}
\end{table*}
% %