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\begin{document}

\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}

\title{Configuration interaction with seniority and excitation degree}

\author{F\'abris Kossoski}
\email{fkossoski@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Pierre-Fran\c{c}ois Loos}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}

% Abstract
\begin{abstract}
%Here comes the abstract.
%\bigskip
%\begin{center}
%        \boxed{\includegraphics[width=0.4\linewidth]{TOC}}
%\end{center}
%\bigskip
\end{abstract}

% Title
\maketitle

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{Computational details}}
%\label{sec:comp_details}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%\vspace{20cm}
%x
%\newpage
%x
%\newpage

%Start.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{H4}}
%\label{sec:H4}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_pes}
	\caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:h4_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_pes_error}
	\caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:h4_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_pes_stat}
	\caption{Nonparallelity error for linear \ce{H4},
	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.}
        \label{fig:h4_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_xe}
	\caption{Equilibrium bond length of linear \ce{H4},
	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:h4_xe}
\end{figure}


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{H8}}
%\label{sec:H8}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_pes}
	\caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:h8_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_pes_error}
	\caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:h8_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_pes_stat}
	\caption{Nonparallelity error for linear \ce{H8},
	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.}
        \label{fig:h8_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_xe}
	\caption{Equilibrium bond length of linear \ce{H8},
	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:h8_xe}
\end{figure}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{H2O}}
%\label{sec:H2O}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_pes}
	\caption{Potential energy curves for \ce{H2O}, as function of the symmetric O$-$H distance,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:h2o_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_pes_error}
	\caption{Energy difference to the FCI results for \ce{H2O}, as function of the symmetric O$-$H distance,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:h2o_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_pes_stat}
	\caption{Nonparallelity error for \ce{H2O},
	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.}
        \label{fig:h2o_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_xe}
	\caption{Equilibrium bond length of \ce{H2O},
	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:h2o_xe}
\end{figure}


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{N2}}
%\label{sec:N2}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_pes}
	\caption{Potential energy curves for \ce{N2},
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:n2_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_pes_error}
	\caption{Energy difference to the FCI results for \ce{N2},
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:n2_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_pes_stat}
	\caption{Nonparallelity error for \ce{N2},
	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.}
        \label{fig:n2_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_xe}
	\caption{Equilibrium bond length of \ce{N2},
	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:n2_xe}
\end{figure}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{Ethylene}}
%\label{sec:ethylene}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_pes}
	\caption{Potential energy curves for ethylene, as function of the C$=$C distance,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:ethylene_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_pes_error}
	\caption{Energy difference to the FCI results for ethylene, as function of the C$=$C distance,
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:ethylene_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_pes_stat}
	\caption{Nonparallelity error for ethylene,
	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.}
        \label{fig:ethylene_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_xe}
	\caption{C$=$C equilibrium bond length of ethylene,
	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:ethylene_xe}
\end{figure}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{HF}}
%\label{sec:hf}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_pes}
	\caption{Potential energy curves for \ce{HF},
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:hf_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_pes_error}
	\caption{Energy difference to the FCI results for \ce{HF},
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:hf_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_pes_stat}
	\caption{Nonparallelity error for \ce{HF},
	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.}
        \label{fig:hf_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_xe}
	\caption{Equilibrium bond length of \ce{HF},
	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:hf_xe}
\end{figure}


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{F2}}
%\label{sec:f2}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_pes}
	\caption{Potential energy curves for \ce{F2},
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:f2_pes}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_pes_error}
	\caption{Energy difference to the FCI results for \ce{F2},
	computed with different CI methods and the cc-pvdz basis set, 
	with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
        \label{fig:f2_pes_error}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_pes_stat}
	\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.}
        \label{fig:f2_pes_stat}
\end{figure}

\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_xe}
	\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.}
        \label{fig:f2_xe}
\end{figure}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{Be2}}
%\label{sec:be2}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\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}
