117 lines
3.3 KiB
TeX
117 lines
3.3 KiB
TeX
\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts,siunitx}
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\usepackage[version=4]{mhchem}
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%\usepackage{natbib}
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%\bibliographystyle{achemso}
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\newcommand{\fk}[1]{\textcolor{blue}{#1}}
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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\alert}[1]{\textcolor{black}{#1}}
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\usepackage[normalem]{ulem}
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\newcommand{\titou}[1]{\textcolor{red}{#1}}
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\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
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\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
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\newcommand{\toto}[1]{\textcolor{green}{#1}}
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\newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}}
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\newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}}
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\newcommand{\ant}[1]{\textcolor{orange}{#1}}
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\newcommand{\SupInf}{\textcolor{blue}{Supporting Information}}
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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{\QP}{\textsc{quantum package}}
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\newcommand{\EHF}{E_\text{HF}}
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\newcommand{\EDOCI}{E_\text{DOCI}}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\Ndet}{N_\text{det}}
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\newcommand{\Nbas}{N}
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\usepackage[
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colorlinks=true,
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citecolor=blue,
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breaklinks=true
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]{hyperref}
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\urlstyle{same}
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\begin{document}
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% addresses
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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{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
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\title{Benchmarking CASPT3 vertical excitation energies}
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\author{Martial \surname{Boggio-Pasqua}}
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\email{martial.boggio@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Denis \surname{Jacquemin}}
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\affiliation{\CEISAM}
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\author{Pierre-Fran\c{c}ois \surname{Loos}}
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\email{loos@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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% Abstract
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\begin{abstract}
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%\bigskip
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%\begin{center}
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% \boxed{\includegraphics[width=0.4\linewidth]{TOC}}
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%\end{center}
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%\bigskip
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\end{abstract}
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% Title
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\maketitle
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Introduction}
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\label{sec:intro}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Computational details}
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\label{sec:compdet}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Results and discussion}
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\label{sec:res}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Conclusion}
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\label{sec:ccl}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{acknowledgements}
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This work was performed using HPC resources from CALMIP (Toulouse) under allocation 2021-18005.
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PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481) for funding.
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\end{acknowledgements}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section*{Supporting information available}
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\label{sec:SI}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section*{Data availability statement}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\bibliography{CASPT3}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\end{document}
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