350 lines
12 KiB
TeX
350 lines
12 KiB
TeX
\documentclass[aps,prb,reprint,noshowkeys,onecolumn,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
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\usepackage[version=4]{mhchem}
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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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% coordinates
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% methods
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%
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% operators
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% energies
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\newcommand{\EcBSE}{E_\text{c}^\text{BSE}}
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% orbital energies
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\newcommand{\e}[1]{\epsilon_{#1}}
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\newcommand{\eGOWO}[1]{\epsilon^\text{\GOWO}_{#1}}
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\newcommand{\eGW}[1]{\epsilon^{GW}_{#1}}
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\newcommand{\eevGW}[1]{\epsilon^\text{\evGW}_{#1}}
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% Matrix elements
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\newcommand{\BRPAx}[2]{B_{#1}^{#2,\text{RPAx}}}
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%% bold in Table
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% excitation energies
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% units
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\kcal}{kcal/mol}
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\newcommand{\NEEL}{Univ. Grenoble Alpes, CNRS, Institut NEEL, F-38042 Grenoble, France}
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\newcommand{\CEISAM}{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France}
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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{\CEA}{ Univ. Grenoble Alpes, CEA, IRIG-MEM-L Sim, 38054 Grenoble, France }
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\begin{document}
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\title{Supporting Information for ``Ground-State Potential Energy Surfaces Within the Bethe-Salpeter Formalism: Pros and Cons''}
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\author{Xavier \surname{Blase}}
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\email{xavier.blase@neel.cnrs.fr }
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\affiliation{\NEEL}
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\author{Ivan \surname{Duchemin}}
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\email{ivan.duchemin@cea.fr}
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\affiliation{\CEA}
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\author{Anthony \surname{Scemama}}
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\email{scemama@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Denis \surname{Jacquemin}}
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\email{denis.jacquemin@univ-nantes.fr}
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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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\begin{abstract}
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\end{abstract}
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\maketitle
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%%% FIG 1 %%%
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\begin{figure*}
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% H2
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\includegraphics[width=0.49\linewidth]{../Data/H2_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/H2_GS_VTZ}
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\caption{
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Ground-state potential energy surfaces of \ce{H2} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-H2}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 2 %%%
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\begin{figure*}
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% LiH
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\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{LiH} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-LiH}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 3 %%%
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\begin{figure*}
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% LiF
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\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{LiF} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-LiF}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 5 %%%
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\begin{figure*}
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% HCl
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\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{HCl} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-HCl}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 6 %%%
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\begin{figure*}
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% N2
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\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{N2} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-N2}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 6 %%%
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\begin{figure*}
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% CO
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\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{CO} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-CO}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 6 %%%
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\begin{figure*}
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% N2
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\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{BF} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-BF}
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}
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\end{figure*}
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%%% %%% %%%
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%%% FIG 6 %%%
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\begin{figure*}
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% N2
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\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VDZ}
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\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VTZ}
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\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VDZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VTZ_FC}
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\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VQZ_FC}
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\caption{
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Ground-state potential energy surfaces of \ce{F2} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
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\label{fig:PES-F2}
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}
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\end{figure*}
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%%% %%% %%%
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%%% %%% %%%
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%%% TABLE I %%%
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%\begin{table*}
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%\caption{
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%Equilibrium distances (in bohr) of the ground state of diatomic molecules obtained at various levels of theory and basis sets.
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%All these values have been obtained within the frozen-core approximation.
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%The reference CC3 and corresponding BSE@{\GOWO}@HF data are highlighted in bold black and bold red for visual convenience, respectively.
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%The values in parenthesis have been obtained by fitting a Morse potential to the PES.
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%}
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%\label{tab:Req-FC}
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%
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% \begin{ruledtabular}
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% \begin{tabular}{llcccccccc}
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% & & \mc{8}{c}{Molecules} \\
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% \cline{3-10}
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% Method & Basis & \ce{H2} & \ce{LiH} & \ce{LiF} & \ce{HCl} & \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} \\
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% \hline
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% CC3 & cc-pVDZ & 1.438 & 3.052 & 3.014 & 2.115 & 2.167 & 2.447 & 2.741 & 2.438 \\
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% & cc-pVTZ & 1.403 & 3.036 & 2.985 & 2.087 & 2.150 & 2.405 & 2.672 & 2.414 \\
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% & cc-pVQZ & 1.402 & 3.037 & 2.985 & 2.080 & 2.142 & 2.398 & 2.667 & 2.413 \\
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% CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.101 & 2.149 & 2.435 & 2.695 & 2.433 \\
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% & cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.064 & 2.126 & 2.382 & 2.629 & 2.409 \\
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% & cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.059 & 2.118 & 2.380 & 2.621 & 2.398 \\
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% CC2 & cc-pVDZ & 1.426 & & & & & & & \\
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% & cc-pVTZ & 1.393 & & & & & & & \\
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% & cc-pVQZ & 1.391 & & & & & & & \\
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% MP2 & cc-pVDZ & 1.426 & 3.049 & 3.012 & 2.134 & 2.167 & 2.433 & 2.681 & 2.429 \\
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% & cc-pVTZ & 1.393 & 3.026 & 2.990 & 2.104 & 2.151 & 2.395 & 2.640 & 2.407 \\
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% & cc-pVQZ & 1.391 & 3.026 & 2.990 & 2.098 & 2.144 & 2.389 & 2.638 & 2.405 \\
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% BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & & & & & & & \\
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% & cc-pVTZ & 1.404 & & & & & & & \\
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% & cc-pVQZ & 1.399 & & & & & & & \\
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% RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & & & & & & & \\
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% & cc-pVTZ & 1.388 & & & & & & & \\
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% & cc-pVQZ & 1.382 & & & & & & & \\
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% RPAx@HF & cc-pVDZ & 1.428 & & & & & & & \\
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% & cc-pVTZ & 1.395 & & & & & & & \\
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% & cc-pVQZ & 1.394 & & & & & & & \\
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% RPA@HF & cc-pVDZ & 1.431 & & & & & & & \\
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% & cc-pVTZ & 1.388 & & & & & & & \\
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% & cc-pVQZ & 1.386 & & & & & & & \\
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% \end{tabular}
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% \end{ruledtabular}
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%\end{table*}
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\bibliography{../BSE-PES,../BSE-PES-control}
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\end{document}
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