update
This commit is contained in:
kossoski
parent
2963305714
commit
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49
Be2_cc-pvtz/pes_s2.dat
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49
Be2_cc-pvtz/pes_s2.dat
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2.0 -29.20061739
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8
Be2_cc-pvtz/pes_s4.dat
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8
Be2_cc-pvtz/pes_s4.dat
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2.0 -29.24535665
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0.95 -198.66684067
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48
H2O_cc-pvdz/pes_s2.dat
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H2O_cc-pvdz/pes_s2.dat
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0.6 -75.42521241
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H2O_cc-pvdz/pes_s4.dat
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@ -63,6 +63,8 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
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'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
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'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
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'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
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'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
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'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
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@ -90,6 +90,8 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \
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'pes_CISDT.dat' w l ls 3 notitle, \
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'pes_CISDTQ.dat' w l ls 3 notitle, \
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'pes_s0.dat' w l ls 8 notitle, \
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'pes_s2.dat' w l ls 8 notitle, \
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'pes_s4.dat' w l ls 8 notitle, \
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'pes_CIo1.dat' w l ls 4 notitle, \
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'pes_CIo1.5.dat' w l ls 5 notitle, \
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'pes_CIo2.dat' w l ls 4 notitle, \
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73
H8_cc-pvdz/pes_CISDTQ_3.dat
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H8_cc-pvdz/pes_CISDTQ_3.dat
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4.9 -3.92751726
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397
Manuscript/sup.tex
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397
Manuscript/sup.tex
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\documentclass[aip,jcp,preprint,noshowkeys,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts}
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\usepackage[version=4]{mhchem}
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%\usepackage{natbib}
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%\bibliographystyle{achemso}
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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\alert}[1]{\textcolor{black}{#1}}
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\usepackage[normalem]{ulem}
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\newcommand{\titou}[1]{\textcolor{red}{#1}}
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\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
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\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
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\newcommand{\toto}[1]{\textcolor{green}{#1}}
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\newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}}
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\newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}}
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\newcommand{\ant}[1]{\textcolor{orange}{#1}}
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\newcommand{\SI}{\textcolor{blue}{Supporting Information}}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\fnm}{\footnotemark}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\QP}{\textsc{quantum package}}
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\newcommand{\hI}{\Hat{1}}
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\newcommand{\hT}{\Hat{T}}
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\newcommand{\hH}{\Hat{H}}
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\newcommand{\bH}{\Bar{H}}
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\newcommand{\ERI}[2]{v_{#1}^{#2}}
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||||
\newcommand{\EHF}{E_\text{HF}}
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\newcommand{\EDOCI}{E_\text{DOCI}}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\ECC}{E_\text{CC}}
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\newcommand{\EVCC}{E_\text{VCC}}
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\newcommand{\EpCCD}{E_\text{pCCD}}
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||||
|
||||
\newcommand{\si}{\sigma}
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||||
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||||
\renewcommand{\thesection}{S\arabic{section}}
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\renewcommand{\thetable}{S\arabic{table}}
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||||
\renewcommand{\thefigure}{S\arabic{figure}}
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||||
\renewcommand{\theequation}{S\arabic{equation}}
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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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||||
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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}
|
||||
\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}
|
||||
@ -1,39 +1,39 @@
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
3.5 -108.37243102
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||||
3.6 -108.54763383
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||||
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||||
3.8 -108.35520954
|
||||
3.9 -108.54552928
|
||||
4.0 -108.34646795
|
||||
|
||||
39
N2_cc-pvdz/pes_ooCIo1_1.dat
Normal file
39
N2_cc-pvdz/pes_ooCIo1_1.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.71986115
|
||||
0.75 -108.19048716
|
||||
0.8 -108.52267167
|
||||
0.85 -108.75268918
|
||||
0.9 -108.90715568
|
||||
0.95 -109.00572341
|
||||
1.0 -109.06335250
|
||||
1.05 -109.09095635
|
||||
1.1 -109.09693942
|
||||
1.15 -109.07222063
|
||||
1.2 -109.06729483
|
||||
1.3 -108.98628467
|
||||
1.4 -108.92346190
|
||||
1.5 -108.86089147
|
||||
1.6 -108.80280383
|
||||
1.7 -108.75048482
|
||||
1.8 -108.70388360
|
||||
1.9 -108.66248720
|
||||
2.0 -108.62569632
|
||||
2.1 -108.59294651
|
||||
2.2 -108.56373617
|
||||
2.3 -108.53763494
|
||||
2.4 -108.51427838
|
||||
2.5 -108.49335582
|
||||
2.6 -108.47459977
|
||||
2.7 -108.45777026
|
||||
2.8 -108.44267796
|
||||
2.9 -108.42913241
|
||||
3.0 -108.41697182
|
||||
3.1 -108.40605214
|
||||
3.2 -108.39624545
|
||||
3.3 -108.54593554
|
||||
3.4 -108.54528890
|
||||
3.5 -108.37243103
|
||||
3.6 -108.54763383
|
||||
3.7 -108.36034067
|
||||
3.8 -108.35520954
|
||||
3.9 -108.54321971
|
||||
4.0 -108.34646792
|
||||
39
N2_cc-pvdz/pes_ooCIo1_2.dat
Normal file
39
N2_cc-pvdz/pes_ooCIo1_2.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.719861489798
|
||||
0.75 -108.190487355053
|
||||
0.8 -108.522672152832
|
||||
0.85 -108.752689592144
|
||||
0.9 -108.907156169463
|
||||
0.95 -109.005802013732
|
||||
1.0 -109.063375013129
|
||||
1.05 -109.090956507777
|
||||
1.1 -109.096885140958
|
||||
1.15 -109.087486621426
|
||||
1.2 -109.067222527047
|
||||
1.3 -109.008017827245
|
||||
1.4 -108.938440822557
|
||||
1.5 -108.868657641321
|
||||
1.6 -108.802803906934
|
||||
1.7 -108.750484902844
|
||||
1.8 -108.703883691421
|
||||
1.9 -108.662487342529
|
||||
2.0 -108.625696459628
|
||||
2.1 -108.592946689342
|
||||
2.2 -108.563736367223
|
||||
2.3 -108.537635143983
|
||||
2.4 -108.514278627088
|
||||
2.5 -108.493356131221
|
||||
2.6 -108.474600160017
|
||||
2.7 -108.457778257019
|
||||
2.8 -108.442684775302
|
||||
2.9 -108.429137933178
|
||||
3.0 -108.416976107563
|
||||
3.1 -108.406054814094
|
||||
3.2 -108.400321329949
|
||||
3.3 -108.550364250373
|
||||
3.4 -108.383598649484
|
||||
3.5 -108.353420461743
|
||||
3.6 -108.546738950970
|
||||
3.7 -108.364397230315
|
||||
3.8 -108.359262494770
|
||||
3.9 -108.544565558267
|
||||
4.0 -108.544057038689
|
||||
39
N2_cc-pvdz/pes_ooCIs0.dat
Normal file
39
N2_cc-pvdz/pes_ooCIs0.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.69089402
|
||||
0.75 -108.14742102
|
||||
0.8 -108.49261237
|
||||
0.85 -108.72253954
|
||||
0.9 -108.87727483
|
||||
0.95 -108.97658325
|
||||
1.0 -109.03524205
|
||||
1.05 -109.06438869
|
||||
1.1 -109.07264153
|
||||
1.15 -109.06599699
|
||||
1.2 -109.04972375
|
||||
1.3 -108.99250194
|
||||
1.4 -108.93692086
|
||||
1.5 -108.88386125
|
||||
1.6 -108.83798295
|
||||
1.7 -108.80060303
|
||||
1.8 -108.77121108
|
||||
1.9 -108.74855322
|
||||
2.0 -108.73126476
|
||||
2.1 -108.71812117
|
||||
2.2 -108.70813082
|
||||
2.3 -108.70053283
|
||||
2.4 -108.69475115
|
||||
2.5 -108.69035583
|
||||
2.6 -108.68702415
|
||||
2.7 -108.68451195
|
||||
2.8 -108.68262777
|
||||
2.9 -108.69016707
|
||||
3.0 -108.68919667
|
||||
3.1 -108.68848183
|
||||
3.2 -108.67882080
|
||||
3.3 -108.67838418
|
||||
3.4 -108.67805204
|
||||
3.5 -108.67779683
|
||||
3.6 -108.67759892
|
||||
3.7 -108.67744398
|
||||
3.8 -108.67732304
|
||||
3.9 -108.67722883
|
||||
4.0 -108.67715579
|
||||
@ -1,4 +1,11 @@
|
||||
0.7 -107.83958531
|
||||
0.75 -108.31547672
|
||||
0.8 -108.65303122
|
||||
0.85 -108.88856751
|
||||
0.85 -108.88856749
|
||||
0.9 -109.04875862
|
||||
0.95 -109.15338794
|
||||
1.0 -109.21725525
|
||||
1.05 -109.25148058
|
||||
1.1 -109.26441729
|
||||
1.15 -109.26232360
|
||||
1.2 -109.24988240
|
||||
|
||||
@ -17,9 +17,9 @@ xmax=4.0
|
||||
set xrange[0.7:4.0]
|
||||
|
||||
ymin=0.0
|
||||
ymax=0.5
|
||||
ymax=0.65
|
||||
# VIEW 1
|
||||
set yrange[0.0:1.1]
|
||||
set yrange[0.0:0.65]
|
||||
set format y "%.1f"
|
||||
|
||||
###################################################################################
|
||||
@ -73,6 +73,7 @@ set format y ""
|
||||
|
||||
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
|
||||
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
|
||||
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
|
||||
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
|
||||
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
||||
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
|
||||
|
||||
@ -113,8 +113,8 @@ fit [1.7:1.8] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||
set label 1 'RHF' at 1.70,-108.42 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||
fit [2.9:3.1] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
|
||||
set label 2 'ooCISD' at 3.0,-108.53 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||
fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
|
||||
set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
|
||||
#set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
|
||||
set label 12 'ooCIo2' at 3.5,-108.644 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||
fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||
@ -122,10 +122,11 @@ set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,
|
||||
|
||||
plot 'pes_rhf.dat' w l ls 1 notitle, \
|
||||
'pes_ooCISD.dat' w l ls 3 notitle, \
|
||||
'pes_ooCIs0.dat' w l ls 8 notitle, \
|
||||
'pes_ooCIo1.dat' w l ls 4 notitle, \
|
||||
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
|
||||
'pes_ooCIo2.dat' w l ls 4 notitle, \
|
||||
'pes_fci.dat' w l ls 2 notitle
|
||||
# 'pes_ooCIo1.5.dat' w l ls 5 notitle, \
|
||||
# 'pes_ooCIo2.5.dat' w l ls 5 notitle, \
|
||||
|
||||
###################################################################################
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
0 -230.722244986
|
||||
1 -230.722244986
|
||||
2 -231.39090565
|
||||
3 -231.41037687
|
||||
3 -231.41036828
|
||||
4 -231.55338527
|
||||
|
||||
@ -3,6 +3,6 @@
|
||||
1.5 -230.81569609
|
||||
2 -231.39210876
|
||||
2.5 -231.39778557
|
||||
3 -231.43449389
|
||||
3.5 -231.46525899
|
||||
3 -231.43199101
|
||||
3.5 -231.46364160
|
||||
4 -231.54066139
|
||||
|
||||
51
benzene_cc-pvdz/GS_HF/plot.gnu
Normal file
51
benzene_cc-pvdz/GS_HF/plot.gnu
Normal file
@ -0,0 +1,51 @@
|
||||
#!/bin/gnuplot
|
||||
|
||||
efci=-231.585134986
|
||||
|
||||
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||
#set output 'plot_pes.png'
|
||||
set terminal postscript eps size 5.3,3.0 enhanced color \
|
||||
font 'Helvetica,18' linewidth 2
|
||||
set output 'plot.eps'
|
||||
|
||||
xmin=-0.1
|
||||
xmax=3.5
|
||||
ymin=0.0
|
||||
ymax=0.2
|
||||
|
||||
set grid
|
||||
|
||||
#set format y "%.0e*10^{%T}"
|
||||
set format y "10^{%T}"
|
||||
|
||||
set xrange[-0.1:4.1]
|
||||
#set yrange[0.0:0.2]
|
||||
|
||||
set logscale y
|
||||
set yrange[1e-2:1]
|
||||
#set yrange[1e-4:1.0]
|
||||
|
||||
#set xrange[1.9:3.1]
|
||||
#set yrange[0.0:0.006]
|
||||
|
||||
set style line 1 dt 1 lw 1 linecolor rgb "gray60" pt 13 ps 1.75
|
||||
set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps 1.75
|
||||
set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75
|
||||
set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75
|
||||
|
||||
set style line 11 dt 1 lw 1.5 linecolor rgb "gray60"
|
||||
set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.75
|
||||
set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75
|
||||
set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75
|
||||
|
||||
set xlabel 'Computational scaling'
|
||||
set ylabel 'Energy error (Hartree)'
|
||||
|
||||
plot 'ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||||
'oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||
'oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||||
'cio.dat' u 1:($2-efci) w lp ls 4 notitle, \
|
||||
'oocio.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||
'oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||||
|
||||
#pause -1
|
||||
5
benzene_cc-pvdz/GS_HF/plot.sh
Executable file
5
benzene_cc-pvdz/GS_HF/plot.sh
Executable file
@ -0,0 +1,5 @@
|
||||
#!/bin/bash
|
||||
|
||||
gnuplot plot.gnu
|
||||
epspdf plot.eps
|
||||
okular plot.pdf
|
||||
@ -2,4 +2,14 @@
|
||||
1.6 -77.31953422
|
||||
1.7 -77.55928894
|
||||
1.8 -77.73711723
|
||||
1.9 -77.86740054
|
||||
1.9 -77.86740056
|
||||
2.0 -77.96112213
|
||||
2.1 -78.02682060
|
||||
2.2 -78.07101949
|
||||
2.3 -78.09872198
|
||||
2.4 -78.11389136
|
||||
2.5 -78.11962835
|
||||
2.52053 -78.11987080
|
||||
2.6 -78.11836704
|
||||
2.7 -78.11199606
|
||||
2.8 -78.10195783
|
||||
|
||||
Loading…
Reference in New Issue
Block a user