112 lines
3.7 KiB
TeX
112 lines
3.7 KiB
TeX
\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable}
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\usepackage{mathpazo,libertine}
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\usepackage[normalem]{ulem}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{RGB}{0, 180, 0}
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\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}}
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\newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}}
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\usepackage{hyperref}
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\hypersetup{
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colorlinks=true,
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linkcolor=blue,
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filecolor=blue,
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urlcolor=blue,
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citecolor=blue
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}
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\newcommand{\cdash}{\multicolumn{1}{c}{---}}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\fnm}{\footnotemark}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\mr}{\multirow}
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\newcommand{\SI}{\textcolor{blue}{supporting information}}
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\newcommand{\br}{\mathbf{r}}
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% energies
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\newcommand{\EHF}{E_\text{HF}}
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\newcommand{\Ec}{E_\text{c}}
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\newcommand{\EPT}{E_\text{PT2}}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\EsCI}{E_\text{sCI}}
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\newcommand{\EDMC}{E_\text{DMC}}
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\newcommand{\EexFCI}{E_\text{exFCI}}
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\newcommand{\EexDMC}{E_\text{exDMC}}
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\newcommand{\Ead}{\Delta E_\text{ad}}
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\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
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\newcommand{\ra}{\rightarrow}
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% units
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAU}[1]{#1 a.u.}
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\si}{\sigma}
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\newcommand{\sis}{\sigma^\star}
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
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\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
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\begin{document}
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\title{G2 Atomization Energies With Chemical Accuracy}
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\author{Bath\'elemy Pradines}
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\affiliation{\LCPQ}
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\author{Anthony Scemama}
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\affiliation{\LCPQ}
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\author{Julien Toulouse}
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\affiliation{\LCT}
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\author{Pierre-Fran\c{c}ois Loos}
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\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Emmanuel Giner}
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\affiliation{\LCT}
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\begin{abstract}
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\end{abstract}
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\maketitle
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%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Introduction}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Results}
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%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{The case of C$_2$ and the comparison with the F$_{12}$ methods.}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{table*}
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\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.}
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\begin{ruledtabular}
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\begin{tabular}{lccccc}
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%\hline
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& FCIQMC & CIPSI & FCIQMC+F$_{12}$ & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-FC}}$ \\
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\hline
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V2Z & 130.0 & 132.0 & 142.3 & 141.9 & 140.9 \\
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V3Z & 139.9 & 140.3 & 145.3 & 142.8 & 145.1 \\
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V4Z & - & 143.6 & - & 145.8 & 146.3 \\
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V5Z & - & 144.3 & - & 145.1 & 146.1 \\
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%\hline
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& \multicolumn{5}{c}{Estimated exact} \\
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& \multicolumn{5}{c}{ 146.9} \\
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\end{tabular}
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\end{ruledtabular}
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\label{conv_He_table}
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\end{table*}
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%
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\bibliography{Ex-srDFT}
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\end{document}
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