138 lines
6.7 KiB
TeX
138 lines
6.7 KiB
TeX
\documentclass[aps,prb,reprint,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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\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{\Ec}{E_\text{c}}
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\newcommand{\mEh}{$mE_h$}
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\newcommand{\Eh}{$E_h$}
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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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\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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\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
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\title{Reference correlation energies in finite Hilbert spaces: five- and six-membered rings}
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\author{Micka\"el V\'eril}
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\affiliation{\LCPQ}
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\author{Yann Damour}
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\affiliation{\LCPQ}
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\author{Anthony Scemama}
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\affiliation{\LCPQ}
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\author{Denis Jacquemin}
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\affiliation{\CEISAM}
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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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\end{abstract}
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% Title
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\maketitle
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\section{Introduction}
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\section{Computational details}
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\section{Results and discussion}
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\begin{table*}
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\caption{Total energy $E$ (in \Eh) and correlation energy $\Ec$ (in \mEh) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set.
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\label{tab:Tab5-VDZ}}
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\begin{ruledtabular}
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\begin{tabular}{lcccccccccc}
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& \mc{2}{c}{Cyclopentadiene} & \mc{2}{c}{Furan} & \mc{2}{c}{Imidazole} & \mc{2}{c}{Pyrrole} & \mc{2}{c}{Thiophene} \\
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\cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11}
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Method & $E$& $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\
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\hline
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HF & $-192.8083$ & & $-228.6433$ & & $-224.8354$ & & $-208.8286$ & & -551.3210 & \\
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\hline
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MP2 & $-193.4717$ & $-663.4$ & $-229.3508$ & $-707.5$ & $-225.5558$ & $-720.4$ & $-209.5243$ & $-695.7$ & -551.9825 & -661.5 \\
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MP3 & $-193.5094$ & $-701.0$ & $-229.3711$ & $-727.8$ & $-225.5732$ & $-737.8$ & $-209.5492$ & $-720.6$ & -552.0104 & -689.4 \\
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MP4 & $-193.5428$ & $-734.5$ & $-229.4099$ & $-766.6$ & $-225.6126$ & $-777.2$ & $-209.5851$ & $-756.5$ & -552.0476 & -726.6 \\
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MP5 & & & & & & & & & & \\
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\hline
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CC2 & $-193.4782$ & $-669.9$ & $-229.3605$ & $-717.2$ & $-225.5644$ & $-729.0$ & $-209.5311$ & $-702.5$ & -551.9905 & -669.5 \\
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CC3 & $-193.5449$ & $-736.6$ & $-229.4090$ & $-765.7$ & $-225.6115$ & $-776.1$ & $-209.5849$ & $-756.3$ & -552.0473 & -726.3 \\
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CC4 & $-193.5467$ & $-738.4$ & $-229.4102$ & $-766.9$ & $-225.6126$ & $-777.2$ & $-209.5862$ & $-757.6$ & -552.0487 & -727.7 \\
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\hline
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CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & -552.0155 & -694.5 \\
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CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & -552.0461 & -725.1 \\
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CCSDTQ & & & $-229.4100$ & $-766.7$ & & & & & & \\
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\hline
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CIPSI & & & & & & & & & & \\
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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\begin{squeezetable}
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\begin{table*}
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\caption{Total energy $E$ (in \Eh) and correlation energy $\Ec$ (in \mEh) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set.
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\label{tab:Tab6-VDZ}}
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\begin{ruledtabular}
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\begin{tabular}{lcccccccccccccc}
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& \mc{2}{c}{Benzene} & \mc{2}{c}{Pyrazine} & \mc{2}{c}{Pyridazine} & \mc{2}{c}{Pyridine} & \mc{2}{c}{Pyrimidine} & \mc{2}{c}{Tetrazine} & \mc{2}{c}{Triazine} \\
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\cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11} \cline{12-13} \cline{14-15}
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Method & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$
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& $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\
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\hline
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HF & $-230.7222$ & & $-262.7030$ & & $-262.6699$ & & $-246.7152$ & & $-262.7137$ & & $-294.6157$ & & $-278.7173$ \\
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\hline
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MP2 & $-231.5046$ & $-782.3$ & $-263.5376$ & $-834.6$ & $-263.5086$ & $-838.7$ & $-247.5227$ & $-807.5$ & $-263.5437$ & $-830.1$ & $-295.5117$ & $-895.9$ & $-279.5678$ & $-850.5$\\
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MP3 & $-231.5386$ & $-816.4$ & $-263.5567$ & $-853.7$ & $-263.5271$ & $-857.3$ & $-247.5492$ & $-834.0$ & $-263.5633$ & $-849.6$ & $-295.5152$ & $-899.5$ & $-279.5809$ & $-863.6$ \\
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MP4 & $-231.5808$ & $-858.5$ & $-263.6059$ & $-902.9$ & $-263.5778$ & $-907.9$ & $-247.5951$ & $-879.9$ & $-263.6129$ & $-899.3$ & $-295.5743$ & $-958.6$ & $-279.6340$ & $-916.7$ \\
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\hline
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CC2 & $-231.5117$ & $-789.4$ & $-263.5475$ & $-844.5$ & $-263.5188$ & $-848.9$ & $-247.5315$ & $-816.3$ & $-263.5550$ & $-841.3$ & $-295.5247$ & $-909.0$ & $-279.5817$ & $-864.4$ \\
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CC3 & $-231.5814$ & $-859.1$ & $-263.6045$ & $-901.5$ & $-263.5761$ & $-906.2$ & $-247.5948$ & $-879.6$ & $-263.6120$ & $-898.4$ & $-295.5706$ & $-954.9$ & $-279.6329$ & $-915.6$ \\
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CC4 & $-231.5828$ & $-860.6$ & $-263.6056$ & $-902.6$ & $-263.5773$ & $-907.5$ & & & $-263.6129$ & $-899.3$ \\
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\hline
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CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\
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CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\
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CCSDTQ & & & & & & & & & & \\
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\hline
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CIPSI & & & & & & & & & & \\
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\end{tabular}
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\end{ruledtabular}
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\end{table*}
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\end{squeezetable}
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\section{Conclusion}
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\begin{acknowledgements}
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This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2020-18005.
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PFL and AS have received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).
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\end{acknowledgements}
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\section*{Data availability statement}
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The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
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\bibliography{Ec}
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\end{document}
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