BSE-PES/SI/BSE-PES-SI.tex

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2020-02-05 09:39:44 +01:00
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% coordinates
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%
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% operators
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%% bold in Table
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\begin{document}
\title{Supporting Information for ``Ground-State Potential Energy Surfaces Within the Bethe-Salpeter Formalism: Pros and Cons''}
\author{Xavier \surname{Blase}}
\email{xavier.blase@neel.cnrs.fr }
\affiliation{\NEEL}
\author{Ivan \surname{Duchemin}}
\email{ivan.duchemin@cea.fr}
\affiliation{\CEA}
\author{Anthony \surname{Scemama}}
\email{scemama@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Denis \surname{Jacquemin}}
\email{denis.jacquemin@univ-nantes.fr}
\affiliation{\CEISAM}
\author{Pierre-Fran\c{c}ois \surname{Loos}}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\begin{abstract}
\end{abstract}
\maketitle
%%% FIG 1 %%%
\begin{figure*}
% H2
\includegraphics[width=0.49\linewidth]{../Data/H2_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/H2_GS_VTZ}
\caption{
Ground-state potential energy surfaces of \ce{H2} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-H2}
}
\end{figure*}
%%% %%% %%%
%%% FIG 2 %%%
\begin{figure*}
% LiH
\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/LiH_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{LiH} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-LiH}
}
\end{figure*}
%%% %%% %%%
%%% FIG 3 %%%
\begin{figure*}
% LiF
\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/LiF_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{LiF} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-LiF}
}
\end{figure*}
%%% %%% %%%
%%% FIG 5 %%%
\begin{figure*}
% HCl
\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/HCl_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{HCl} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-HCl}
}
\end{figure*}
%%% %%% %%%
%%% FIG 6 %%%
\begin{figure*}
% N2
\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/N2_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{N2} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-N2}
}
\end{figure*}
%%% %%% %%%
%%% FIG 6 %%%
\begin{figure*}
% CO
\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/CO_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{CO} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-CO}
}
\end{figure*}
%%% %%% %%%
%%% FIG 6 %%%
\begin{figure*}
% N2
\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/BF_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{BF} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-BF}
}
\end{figure*}
%%% %%% %%%
%%% FIG 6 %%%
\begin{figure*}
% N2
\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VDZ}
\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VTZ}
\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VDZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VTZ_FC}
\includegraphics[width=0.49\linewidth]{../Data/F2_GS_VQZ_FC}
\caption{
Ground-state potential energy surfaces of \ce{F2} around its respective equilibrium geometry obtained at various levels of theory and basis sets.
\label{fig:PES-F2}
}
\end{figure*}
%%% %%% %%%
%%% %%% %%%
%%% TABLE I %%%
%\begin{table*}
%\caption{
%Equilibrium distances (in bohr) of the ground state of diatomic molecules obtained at various levels of theory and basis sets.
%All these values have been obtained within the frozen-core approximation.
%The reference CC3 and corresponding BSE@{\GOWO}@HF data are highlighted in bold black and bold red for visual convenience, respectively.
%The values in parenthesis have been obtained by fitting a Morse potential to the PES.
%}
%\label{tab:Req-FC}
%
% \begin{ruledtabular}
% \begin{tabular}{llcccccccc}
% & & \mc{8}{c}{Molecules} \\
% \cline{3-10}
% Method & Basis & \ce{H2} & \ce{LiH} & \ce{LiF} & \ce{HCl} & \ce{N2} & \ce{CO} & \ce{BF} & \ce{F2} \\
% \hline
% CC3 & cc-pVDZ & 1.438 & 3.052 & 3.014 & 2.115 & 2.167 & 2.447 & 2.741 & 2.438 \\
% & cc-pVTZ & 1.403 & 3.036 & 2.985 & 2.087 & 2.150 & 2.405 & 2.672 & 2.414 \\
% & cc-pVQZ & 1.402 & 3.037 & 2.985 & 2.080 & 2.142 & 2.398 & 2.667 & 2.413 \\
% CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.101 & 2.149 & 2.435 & 2.695 & 2.433 \\
% & cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.064 & 2.126 & 2.382 & 2.629 & 2.409 \\
% & cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.059 & 2.118 & 2.380 & 2.621 & 2.398 \\
% CC2 & cc-pVDZ & 1.426 & & & & & & & \\
% & cc-pVTZ & 1.393 & & & & & & & \\
% & cc-pVQZ & 1.391 & & & & & & & \\
% MP2 & cc-pVDZ & 1.426 & 3.049 & 3.012 & 2.134 & 2.167 & 2.433 & 2.681 & 2.429 \\
% & cc-pVTZ & 1.393 & 3.026 & 2.990 & 2.104 & 2.151 & 2.395 & 2.640 & 2.407 \\
% & cc-pVQZ & 1.391 & 3.026 & 2.990 & 2.098 & 2.144 & 2.389 & 2.638 & 2.405 \\
% BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & & & & & & & \\
% & cc-pVTZ & 1.404 & & & & & & & \\
% & cc-pVQZ & 1.399 & & & & & & & \\
% RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & & & & & & & \\
% & cc-pVTZ & 1.388 & & & & & & & \\
% & cc-pVQZ & 1.382 & & & & & & & \\
% RPAx@HF & cc-pVDZ & 1.428 & & & & & & & \\
% & cc-pVTZ & 1.395 & & & & & & & \\
% & cc-pVQZ & 1.394 & & & & & & & \\
% RPA@HF & cc-pVDZ & 1.431 & & & & & & & \\
% & cc-pVTZ & 1.388 & & & & & & & \\
% & cc-pVQZ & 1.386 & & & & & & & \\
% \end{tabular}
% \end{ruledtabular}
%\end{table*}
\bibliography{../BSE-PES,../BSE-PES-control}
\end{document}