399 lines
16 KiB
TeX
399 lines
16 KiB
TeX
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\newcommand{\NEEL}{Universit\'e 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}{Universit\'e Grenoble Alpes, CEA, IRIG-MEM-L Sim, 38054 Grenoble, France}
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\begin{document}
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\title{Supporting Information for ``Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Potential Energy Surfaces''}
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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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\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{Ivan \surname{Duchemin}}
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\email{ivan.duchemin@cea.fr}
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\affiliation{\CEA}
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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{Xavier \surname{Blase}}
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\email{xavier.blase@neel.cnrs.fr }
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\affiliation{\NEEL}
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\begin{abstract}
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\end{abstract}
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\maketitle
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%%% TABLE I %%%
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\begin{table*}
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\caption{
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Equilibrium bond length (in bohr) of the ground state of diatomic molecules obtained at various levels of theory and basis sets.
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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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When irregularities appear in the PES, the values are reported in parenthesis and they have been obtained by fitting a Morse potential to the PES.
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}
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\label{tab:Req}
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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 & 3.043 & 3.012 & 2.435 & 2.114 & 2.166 & 2.444 & 2.740 \\
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& cc-pVTZ & 1.403 & 3.011 & 2.961 & 2.413 & 2.079 & 2.143 & 2.392 & 2.669 \\
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& cc-pVQZ &\bb{1.402} &\bb{3.019} &\bb{2.963} &\bb{2.403} &\bb{2.075} &\bb{2.136} &\bb{2.390} &\bb{2.663} \\
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CCSD & cc-pVDZ & 1.438 & 3.044 & 3.006 & 2.433 & 2.101 & 2.149 & 2.435 & 2.695 \\
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& cc-pVTZ & 1.403 & 3.012 & 2.954 & 2.409 & 2.064 & 2.126 & 2.382 & 2.629 \\
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& cc-pVQZ & 1.402 & 3.020 & 2.953 & 2.398 & 2.059 & 2.118 & 2.118 & 2.621 \\
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CC2 & cc-pVDZ & 1.426 & 3.046 & 3.026 & 2.427 & 2.146 & 2.187 & 2.444 & 2.710 \\
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& cc-pVTZ & 1.393 & 3.008 & 2.995 & 2.406 & 2.109 & 2.163 & 2.394 & 2.664 \\
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& cc-pVQZ & 1.391 & 2.989 & 2.982 & 2.396 & 2.106 & 2.156 & 2.393 & 2.665 \\
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MP2 & cc-pVDZ & 1.426 & 3.041 & 3.010 & 2.426 & 2.133 & 2.166 & 2.431 & 2.681 \\
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& cc-pVTZ & 1.393 & 3.004 & 2.968 & 2.405 & 2.095 & 2.144 & 2.383 & 2.636 \\
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& cc-pVQZ & 1.391 & 3.008 & 2.970 & 2.395 & 2.091 & 2.137 & 2.382 & 2.634 \\
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BSE@{\GOWO}@HF & cc-pVDZ & 1.437 & 3.042 & 3.000 & 2.454 & 2.107 & 2.153 & 2.407 & (2.698) \\
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& cc-pVTZ & 1.404 & 3.023 & (2.982) & 2.410 & 2.068 & 2.116 & (2.389) & (2.647) \\
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& cc-pVQZ &\rb{1.399} &\rb{3.017} &\rb{(2.974)} &\gb{(2.408)} &\gb{(2.070)} &\gb{(2.130)} &\gb{(2.383)} &\rb{(2.640)}\\
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RPA@{\GOWO}@HF & cc-pVDZ & 1.426 & 3.019 & 2.994 & 2.436 & 2.083 & 2.144 & 2.403 & (2.629) \\
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& cc-pVTZ & 1.388 & 2.988 & (2.965) & 2.408 & 2.055 & 2.114 & (2.370) & (2.584) \\
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& cc-pVQZ & 1.382 & 2.997 & (2.965) &\gb{(2.389)} &\gb{(2.045)} &\gb{(2.110)} &\gb{(2.367)} & (2.571) \\
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RPAx@HF & cc-pVDZ & 1.428 & 3.040 & 2.998 & 2.424 & 2.077 & 2.130 & 2.417 & 2.611 \\
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& cc-pVTZ & 1.395 & 3.003 & 2.943 & 2.400 & 2.046 & 2.110 & 2.368 & 2.568 \\
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& cc-pVQZ & 1.394 & 3.011 & 2.944 & 2.391 & 2.041 & 2.104 & 2.366 &\gb{(2.563)} \\
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RPA@HF & cc-pVDZ & 1.431 & 3.021 & 2.999 & 2.424 & 2.083 & 2.134 & 2.416 & 2.623 \\
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& cc-pVTZ & 1.388 & 2.978 & 2.939 & 2.396 & 2.045 & 2.110 & 2.362 & 2.579 \\
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& cc-pVQZ & 1.386 & 2.994 & 2.946 & 2.382 & 2.042 & 2.103 & 2.364 &\gb{(2.571)} \\
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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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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FC stands for frozen core.
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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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FC stands for frozen core.
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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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FC stands for frozen core.
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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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FC stands for frozen core.
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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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FC stands for frozen core.
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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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FC stands for frozen core.
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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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FC stands for frozen core.
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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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