2020-02-05 09:39:44 +01:00
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2020-02-06 09:47:28 +01:00
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\newcommand{\NEEL}{Universit\'e Grenoble Alpes, CNRS, Institut NEEL, F-38042 Grenoble, France}
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2020-02-05 09:39:44 +01:00
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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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2020-02-06 09:47:28 +01:00
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\newcommand{\CEA}{Universit\'e Grenoble Alpes, CEA, IRIG-MEM-L Sim, 38054 Grenoble, France}
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2020-02-05 09:39:44 +01:00
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\begin{document}
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2020-02-09 20:18:43 +01:00
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\title{Supporting Information for \\ ``Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies''}
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2020-02-05 09:39:44 +01:00
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2020-02-06 09:47:28 +01:00
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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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2020-02-05 09:39:44 +01:00
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\author{Anthony \surname{Scemama}}
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2020-02-06 09:47:28 +01:00
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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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2020-02-05 09:39:44 +01:00
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\author{Denis \surname{Jacquemin}}
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2020-02-06 09:47:28 +01:00
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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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2020-02-05 09:39:44 +01:00
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\begin{abstract}
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\end{abstract}
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\maketitle
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2020-02-07 09:51:37 +01:00
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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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2020-02-10 20:42:34 +01:00
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& cc-pVQZ &\rb{1.399} &\rb{3.017} &\rb{(2.974)} &\rb{2.400} &\rb{2.065} &\rb{2.134} &\rb{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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2020-02-10 20:42:34 +01:00
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& cc-pVQZ & 1.382 & 2.997 & (2.965) & 2.370 & 2.043 & 2.132 & 2.367 & (2.571) \\
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2020-02-07 09:51:37 +01:00
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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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2020-02-08 15:33:25 +01:00
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& cc-pVQZ & 1.394 & 3.011 & 2.944 & 2.391 & 2.041 & 2.104 & 2.366 & 2.565 \\
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2020-02-07 09:51:37 +01:00
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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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2020-02-08 23:19:35 +01:00
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& cc-pVQZ & 1.386 & 2.994 & 2.946 & 2.382 & 2.042 & 2.103 & 2.364 & 2.573 \\
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2020-02-07 09:51:37 +01:00
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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2020-02-05 09:39:44 +01:00
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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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2020-02-06 09:43:57 +01:00
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FC stands for frozen core.
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2020-02-05 09:39:44 +01:00
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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*}
|
|
|
|
% 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.
|
2020-02-06 09:43:57 +01:00
|
|
|
FC stands for frozen core.
|
2020-02-05 09:39:44 +01:00
|
|
|
\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.
|
2020-02-06 09:43:57 +01:00
|
|
|
FC stands for frozen core.
|
2020-02-05 09:39:44 +01:00
|
|
|
\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.
|
2020-02-06 09:43:57 +01:00
|
|
|
FC stands for frozen core.
|
2020-02-05 09:39:44 +01:00
|
|
|
\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.
|
2020-02-06 09:43:57 +01:00
|
|
|
FC stands for frozen core.
|
2020-02-05 09:39:44 +01:00
|
|
|
\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.
|
2020-02-06 09:43:57 +01:00
|
|
|
FC stands for frozen core.
|
2020-02-05 09:39:44 +01:00
|
|
|
\label{fig:PES-F2}
|
|
|
|
}
|
|
|
|
\end{figure*}
|
|
|
|
%%% %%% %%%
|
|
|
|
|
2020-03-20 00:05:50 +01:00
|
|
|
\begin{table}
|
|
|
|
\caption{
|
|
|
|
Ground-state total and correlation energies obtained at various levels of theory for diatomic molecules at their equilibrium geometry.
|
|
|
|
All the calculations have been performed without frozen-core approximation with the cc-pVQZ basis set.
|
|
|
|
\label{fig:CCSDTQ}
|
|
|
|
}
|
|
|
|
\begin{ruledtabular}
|
|
|
|
\begin{tabular}{lllccc}
|
|
|
|
System & Geometry & Method & Energy (Ha) & $-\Ec$ (mHa) & Error wrt CC3 (\%) \\
|
|
|
|
\hline
|
|
|
|
\ce{H2} & $R_{\ce{H-H}} = 1.402$
|
|
|
|
& HF & $-1.133\,458$ \\
|
|
|
|
& & CC3 & $-1.173\,840$ & $40.4$ & \\
|
|
|
|
& & CCSDT & $-1.173\,840$ & $40.4$ & $0.0\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{LiH} & $R_{\ce{Li-H}} = 3.019$
|
|
|
|
& HF & $-7.987\,235$ \\
|
|
|
|
& & CC3 & $-8.057\,209$ & $70.0$ & \\
|
|
|
|
& & CCSDT & $-8.057\,233$ & $70.0$ & $0.0\%$ \\
|
|
|
|
& & CCSDT(Q) & $-8.057\,233$ & $70.0$ & $0.0\%$ \\
|
|
|
|
& & CCSDTQ & $-8.057\,233$ & $70.0$ & $0.0\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{LiF} & $R_{\ce{Li-F}} = 2.963$
|
|
|
|
& HF & $-106.990\,854$ \\
|
|
|
|
& & CC3 & $-107.374\,540$ & $383.7$ \\
|
|
|
|
& & CCSDT & $-107.373\,314$ & $382.5$ & $-0.3\%$ \\
|
|
|
|
& & CCSDT(Q) & $-107.373\,701$ & $382.9$ & $-0.2\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{HCl} & $R_{\ce{H-Cl}} = 2.403$
|
|
|
|
& HF & $-460.111\,442$ \\
|
|
|
|
& & CC3 & $-460.493\,630$ & $382.2$ \\
|
|
|
|
& & CCSDT & $-460.493\,675$ & $382.2$ & $+0.0\%$ \\
|
|
|
|
& & CCSDT(Q) & $-460.494\,110$ & $382.7$ & $+0.1\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{N2} & $R_{\ce{N-N}} = 2.075$
|
|
|
|
& HF & $-108.991\,326$ \\
|
|
|
|
& & CC3 & $-109.485\,718$ & $494.4$ \\
|
|
|
|
& & CCSDT & $-109.484\,058$ & $492.7$ & $-0.3\%$ \\
|
|
|
|
& & CCSDT(Q) & $-109.486\,040$ & $494.7$ & $+0.1\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{CO} & $R_{\ce{C-O}} = 2.136$
|
|
|
|
& HF & $-112.788\,718$ \\
|
|
|
|
& & CC3 & $-113.266\,297$ & $477.6$ \\
|
|
|
|
& & CCSDT & $-113.264\,330$ & $475.6$ & $-0.4\%$ \\
|
|
|
|
& & CCSDT(Q) & $-113.265\,613$ & $476.9$ & $-0.1\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{BF} & $R_{\ce{B-F}} = 2.390$
|
|
|
|
& HF & $-124.166\,127$ \\
|
|
|
|
& & CC3 & $-124.613\,599$ & $447.5$ \\
|
|
|
|
& & CCSDT & $-124.612\,523$ & $446.4$ & $-0.2\%$ \\
|
|
|
|
& & CCSDT(Q) & $-124.613\,118$ & $447.0$ & $-0.1\%$ \\
|
|
|
|
\\
|
|
|
|
\ce{F2} & $R_{\ce{F-F}} = 2.663$
|
|
|
|
& HF & $-198.769\,005$ \\
|
|
|
|
& & CC3 & $-199.437\,880$ & $668.9$ \\
|
|
|
|
& & CCSDT & $-199.437\,033$ & $668.0$ & $+0.1\%$ \\
|
|
|
|
& & CCSDT(Q) & $-199.438\,815$ & $669.8$ & $-0.1\%$ \\
|
|
|
|
\end{tabular}
|
|
|
|
\end{ruledtabular}
|
|
|
|
\end{table}
|
|
|
|
|
|
|
|
\begin{table}
|
|
|
|
\caption{
|
|
|
|
Comparison between the extended BSE (XBS) and the regular BSE schemes, as defined in Ref.~\onlinecite{Holzer_2018}.
|
|
|
|
The calculations have been performed at the XBS equilibrium geometries.
|
|
|
|
Note that the methodology presented in the present paper is theoretically equivalent to the XBS scheme.
|
|
|
|
All the calculations have been performed without frozen-core approximation with the cc-pVQZ basis set.
|
|
|
|
\label{fig:XBS}
|
|
|
|
}
|
|
|
|
\begin{ruledtabular}
|
|
|
|
\begin{tabular}{lllcc}
|
|
|
|
System & Geometry & Method & $-\Ec$ (mHa) & Error wrt CC3 (\%) \\
|
|
|
|
\hline
|
|
|
|
\ce{H2} & $R_{\ce{H-H}} = 1.399$
|
|
|
|
& BSE & $46.480$ & $+15.10\%$ \\
|
|
|
|
& & XBS & $47.209$ & $+16.91\%$ \\
|
|
|
|
\ce{LiH} & $R_{\ce{Li-H}} = 3.017$
|
|
|
|
& BSE & $77.973$ & $+11.43\%$ \\
|
|
|
|
& & XBS & $78.110$ & $+11.63\%$ \\
|
|
|
|
\ce{LiF} & $R_{\ce{Li-F}} = 2.974$
|
|
|
|
& BSE & $388.307$ & $+1.20\%$ \\
|
|
|
|
& & XBS & $385.041$ & $+0.35\%$ \\
|
|
|
|
\ce{HCl} & $R_{\ce{H-Cl}} = 2.400$
|
|
|
|
& BSE & $385.147$ & $+0.77\%$ \\
|
|
|
|
& & XBS & $384.544$ & $+0.62\%$ \\
|
|
|
|
\ce{N2} & $R_{\ce{N-N}} = 2.065$
|
|
|
|
& BSE & $493.742$ & $-0.13\%$ \\
|
|
|
|
& & XBS & $497.856$ & $+0.70\%$ \\
|
|
|
|
\ce{CO} & $R_{\ce{C-O}} = 2.134$
|
|
|
|
& BSE & $476.210$ & $-0.29\%$ \\
|
|
|
|
& & XBS & $480.023$ & $+0.51\%$ \\
|
|
|
|
\ce{BF} & $R_{\ce{B-F}} = 2.385$
|
|
|
|
& BSE & $x$ & $x\%$ \\
|
|
|
|
& & XBS & $452.337$ & $1.09\%$ \\
|
|
|
|
\ce{F2} & $R_{\ce{F-F}} = 2.640$
|
|
|
|
& BSE & $x$ & $x\%$ \\
|
|
|
|
& & XBS & $x$ & $x\%$ \\
|
|
|
|
\end{tabular}
|
|
|
|
\end{ruledtabular}
|
|
|
|
\end{table}
|
|
|
|
|
2020-02-05 09:39:44 +01:00
|
|
|
|
|
|
|
%%% %%% %%%
|
|
|
|
%%% 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*}
|
|
|
|
|
|
|
|
|
2020-03-20 00:05:50 +01:00
|
|
|
\bibliography{BSE-PES,BSE-PES-control}
|
2020-02-05 09:39:44 +01:00
|
|
|
|
|
|
|
\end{document}
|