398 lines
15 KiB
TeX
398 lines
15 KiB
TeX
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\documentclass[aip,jcp,preprint,noshowkeys,superscriptaddress]{revtex4-1}
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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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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
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\title{Configuration interaction with seniority and excitation degree}
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\author{F\'abris Kossoski}
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\email{fkossoski@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Pierre-Fran\c{c}ois 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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%Here comes the 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{\ce{Computational details}}
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%\label{sec:comp_details}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\vspace{20cm}
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%x
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%\newpage
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%x
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%\newpage
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%Start.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{H4}}
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%\label{sec:H4}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h4_pes}
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\caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:h4_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h4_pes_error}
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\caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:h4_pes_error}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h4_pes_stat}
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\caption{Nonparallelity error for linear \ce{H4},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
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\label{fig:h4_pes_stat}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h4_xe}
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\caption{Equilibrium bond length of linear \ce{H4},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
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\label{fig:h4_xe}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{H8}}
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%\label{sec:H8}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h8_pes}
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\caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:h8_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h8_pes_error}
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\caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:h8_pes_error}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h8_pes_stat}
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\caption{Nonparallelity error for linear \ce{H8},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
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\label{fig:h8_pes_stat}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h8_xe}
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\caption{Equilibrium bond length of linear \ce{H8},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
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\label{fig:h8_xe}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{H2O}}
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%\label{sec:H2O}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h2o_pes}
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\caption{Potential energy curves for \ce{H2O}, as function of the symmetric O$-$H distance,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:h2o_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h2o_pes_error}
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\caption{Energy difference to the FCI results for \ce{H2O}, as function of the symmetric O$-$H distance,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:h2o_pes_error}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h2o_pes_stat}
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\caption{Nonparallelity error for \ce{H2O},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
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\label{fig:h2o_pes_stat}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{h2o_xe}
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\caption{Equilibrium bond length of \ce{H2O},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
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\label{fig:h2o_xe}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{N2}}
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%\label{sec:N2}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{n2_pes}
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\caption{Potential energy curves for \ce{N2},
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:n2_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{n2_pes_error}
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\caption{Energy difference to the FCI results for \ce{N2},
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:n2_pes_error}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{n2_pes_stat}
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\caption{Nonparallelity error for \ce{N2},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
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\label{fig:n2_pes_stat}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{n2_xe}
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\caption{Equilibrium bond length of \ce{N2},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
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\label{fig:n2_xe}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{Ethylene}}
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%\label{sec:ethylene}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{ethylene_pes}
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\caption{Potential energy curves for ethylene, as function of the C$=$C distance,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:ethylene_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{ethylene_pes_error}
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\caption{Energy difference to the FCI results for ethylene, as function of the C$=$C distance,
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:ethylene_pes_error}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{ethylene_pes_stat}
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\caption{Nonparallelity error for ethylene,
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
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\label{fig:ethylene_pes_stat}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{ethylene_xe}
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\caption{C$=$C equilibrium bond length of ethylene,
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
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\label{fig:ethylene_xe}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{HF}}
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%\label{sec:hf}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{hf_pes}
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\caption{Potential energy curves for \ce{HF},
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:hf_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{hf_pes_error}
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\caption{Energy difference to the FCI results for \ce{HF},
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:hf_pes_error}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{hf_pes_stat}
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\caption{Nonparallelity error for \ce{HF},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
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\label{fig:hf_pes_stat}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{hf_xe}
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\caption{Equilibrium bond length of \ce{HF},
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as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
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\label{fig:hf_xe}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{F2}}
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%\label{sec:f2}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{f2_pes}
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\caption{Potential energy curves for \ce{F2},
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:f2_pes}
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\end{figure}
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\begin{figure}[h!]
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\includegraphics[width=\linewidth]{f2_pes_error}
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\caption{Energy difference to the FCI results for \ce{F2},
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computed with different CI methods and the cc-pvdz basis set,
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with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
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\label{fig:f2_pes_error}
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|
\end{figure}
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|
|
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||
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\begin{figure}[h!]
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|
\includegraphics[width=\linewidth]{f2_pes_stat}
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||
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|
\caption{Nonparallelity error for \ce{F2},
|
||
|
|
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
|
||
|
|
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
|
||
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|
\label{fig:f2_pes_stat}
|
||
|
|
\end{figure}
|
||
|
|
|
||
|
|
\begin{figure}[h!]
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||
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|
\includegraphics[width=\linewidth]{f2_xe}
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||
|
|
\caption{Equilibrium bond length of \ce{F2},
|
||
|
|
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
|
||
|
|
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
|
||
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|
\label{fig:f2_xe}
|
||
|
|
\end{figure}
|
||
|
|
|
||
|
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\section{\ce{Be2}}
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%\label{sec:be2}
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||
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|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||
|
|
|
||
|
|
\begin{figure}[h!]
|
||
|
|
\includegraphics[width=\linewidth]{be2_pes}
|
||
|
|
\caption{Potential energy curves for \ce{Be2},
|
||
|
|
computed with different CI methods and the cc-pvtz basis set,
|
||
|
|
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
|
||
|
|
\label{fig:be2_pes}
|
||
|
|
\end{figure}
|
||
|
|
|
||
|
|
\begin{figure}[h!]
|
||
|
|
\includegraphics[width=\linewidth]{be2_pes_error}
|
||
|
|
\caption{Energy difference to the FCI results for \ce{Be2},
|
||
|
|
computed with different CI methods and the cc-pvtz basis set,
|
||
|
|
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
|
||
|
|
\label{fig:be2_pes_error}
|
||
|
|
\end{figure}
|
||
|
|
|
||
|
|
\begin{figure}[h!]
|
||
|
|
\includegraphics[width=\linewidth]{be2_pes_stat}
|
||
|
|
\caption{Nonparallelity error for \ce{Be2},
|
||
|
|
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
|
||
|
|
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
|
||
|
|
\label{fig:be2_pes_stat}
|
||
|
|
\end{figure}
|
||
|
|
|
||
|
|
\begin{figure}[h!]
|
||
|
|
\includegraphics[width=\linewidth]{be2_xe}
|
||
|
|
\caption{Equilibrium bond length of \ce{Be2},
|
||
|
|
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
|
||
|
|
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
|
||
|
|
\label{fig:be2_xe}
|
||
|
|
\end{figure}
|
||
|
|
|
||
|
|
%End.
|
||
|
|
|
||
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||
|
|
%\bibliography{seniority}
|
||
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||
|
|
|
||
|
|
\end{document}
|