140 lines
4.8 KiB
TeX
140 lines
4.8 KiB
TeX
\documentclass[aip,jcp,reprint,onecolumn,noshowkeys,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
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\usepackage[version=4]{mhchem}
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\usepackage[utf8]{inputenc}
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\usepackage[T1]{fontenc}
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\usepackage{txfonts}
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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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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\alert}[1]{\textcolor{red}{#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{\trashXB}[1]{\textcolor{darkgreen}{\sout{#1}}}
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\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
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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{\SupInf}{\textcolor{blue}{supporting information}}
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\newcommand{\QP}{\textsc{quantum package}}
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\newcommand{\T}[1]{#1^{\intercal}}
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%% bold in Table
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\newcommand{\bb}[1]{\textbf{#1}}
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\newcommand{\rb}[1]{\textbf{\textcolor{red}{#1}}}
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\newcommand{\gb}[1]{\textbf{\textcolor{darkgreen}{#1}}}
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%geometries
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\newcommand{\Dtwo}{$D_{2h}$}
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\newcommand{\Dfour}{$D_{4h}$}
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%\sisetup{range-phrase=--}
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%\sisetup{range-units=single}
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%states
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%D2h states
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\newcommand{\oneAg}{$1{}^1A_g$}
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\newcommand{\tBoneg}{$1{}^3B_{1g}$}
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\newcommand{\sBoneg}{$1{}^1B_{1g}$}
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\newcommand{\twoAg}{$2{}^1A_g$}
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%D4h states
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%\newcommand{\oneBoneg}{$1{}^1B_{1g}$} same label as the D2h state
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\newcommand{\Atwog}{$1{}^3A_{2g}$}
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\newcommand{\Aoneg}{$1{}^1A_{1g}$}
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\newcommand{\Btwog}{$1{}^1B_{2g}$}
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% addresses
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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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\begin{document}
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\title{Supporting Information for ``Reference Energies for Cyclobutadiene: Autoisomerization and Excited States''}
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\author{Enzo \surname{Monino}}
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\email{emonino@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Martial \surname{Boggio-Pasqua}}
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\affiliation{\LCPQ}
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\author{Anthony \surname{Scemama}}
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\affiliation{\LCPQ}
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\author{Denis \surname{Jacquemin}}
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\affiliation{\CEISAM}
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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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%\maketitle
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dtwo} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
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\begin{verbatim}
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C 0.0000000000 -0.6769380253 -0.7827569236
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C 0.0000000000 -0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 -0.7827569236
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H 0.0000000000 -1.4379809006 -1.5441628360
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H 0.0000000000 -1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 -1.5441628360
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dfour} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
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\begin{verbatim}
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C 1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 -1.0248323754 0.0000000000
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C -1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 1.0248323754 0.0000000000
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H 2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 -2.1005277359 0.0000000000
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H -2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 2.1005277359 0.0000000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dtwo} geometry for the excited states obtained at the CC3/aug-cc-pVTZ
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\begin{verbatim}
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dfour} geometry for the excited states obtained at the (RO)-CCSD(T)/aug-cc-pVTZ
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\begin{verbatim}
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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\end{document}
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