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CBD/Manuscript/CBD-SI.tex

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\documentclass[aip,jcp,reprint,onecolumn,noshowkeys,superscriptaddress]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
\usepackage[version=4]{mhchem}
\usepackage[utf8]{inputenc}
\usepackage[T1]{fontenc}
\usepackage{txfonts}
\usepackage[
colorlinks=true,
citecolor=blue,
breaklinks=true
]{hyperref}
\urlstyle{same}
\newcommand{\ie}{\textit{i.e.}}
\newcommand{\eg}{\textit{e.g.}}
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\usepackage[normalem]{ulem}
\newcommand{\titou}[1]{\textcolor{red}{#1}}
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
\newcommand{\trashXB}[1]{\textcolor{darkgreen}{\sout{#1}}}
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
\newcommand{\mc}{\multicolumn}
\newcommand{\fnm}{\footnotemark}
\newcommand{\fnt}{\footnotetext}
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
\newcommand{\SupInf}{\textcolor{blue}{supporting information}}
\newcommand{\QP}{\textsc{quantum package}}
\newcommand{\T}[1]{#1^{\intercal}}
%% bold in Table
\newcommand{\bb}[1]{\textbf{#1}}
\newcommand{\rb}[1]{\textbf{\textcolor{red}{#1}}}
\newcommand{\gb}[1]{\textbf{\textcolor{darkgreen}{#1}}}
%geometries
\newcommand{\Dtwo}{$D_{2h}$}
\newcommand{\Dfour}{$D_{4h}$}
%\sisetup{range-phrase=--}
%\sisetup{range-units=single}
%states
%D2h states
\newcommand{\oneAg}{$1{}^1A_g$}
\newcommand{\tBoneg}{$1{}^3B_{1g}$}
\newcommand{\sBoneg}{$1{}^1B_{1g}$}
\newcommand{\twoAg}{$2{}^1A_g$}
%D4h states
%\newcommand{\oneBoneg}{$1{}^1B_{1g}$} same label as the D2h state
\newcommand{\Atwog}{$1{}^3A_{2g}$}
\newcommand{\Aoneg}{$1{}^1A_{1g}$}
\newcommand{\Btwog}{$1{}^1B_{2g}$}
% addresses
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\begin{document}
\title{Supporting Information for ``Reference Energies for Cyclobutadiene: Autoisomerization and Excited States''}
\author{Enzo \surname{Monino}}
\email{emonino@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Martial \surname{Boggio-Pasqua}}
\affiliation{\LCPQ}
\author{Anthony \surname{Scemama}}
\affiliation{\LCPQ}
\author{Denis \surname{Jacquemin}}
\affiliation{\CEISAM}
\author{Pierre-Fran\c{c}ois \surname{Loos}}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
%\maketitle
%%%%%%%%%%%%%%%%%%%%%%%%
{\Dtwo} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
\begin{verbatim}
C 0.0000000000 -0.6769380253 -0.7827569236
C 0.0000000000 -0.6769380253 0.7827569236
C 0.0000000000 0.6769380253 0.7827569236
C 0.0000000000 0.6769380253 -0.7827569236
H 0.0000000000 -1.4379809006 -1.5441628360
H 0.0000000000 -1.4379809006 1.5441628360
H 0.0000000000 1.4379809006 1.5441628360
H 0.0000000000 1.4379809006 -1.5441628360
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%
{\Dfour} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
\begin{verbatim}
C 1.0248323754 0.0000000000 0.0000000000
C 0.0000000000 -1.0248323754 0.0000000000
C -1.0248323754 0.0000000000 0.0000000000
C 0.0000000000 1.0248323754 0.0000000000
H 2.1005277359 0.0000000000 0.0000000000
H 0.0000000000 -2.1005277359 0.0000000000
H -2.1005277359 0.0000000000 0.0000000000
H 0.0000000000 2.1005277359 0.0000000000
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%
{\Dtwo} geometry for the excited states obtained at the CC3/aug-cc-pVTZ
\begin{verbatim}
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%
{\Dfour} geometry for the excited states obtained at the (RO)-CCSD(T)/aug-cc-pVTZ
\begin{verbatim}
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%
\begin{squeezetable}
\begin{table}
\caption{$\left\langle S^2 \right\rangle$ value for the different excited states considered at the aug-cc-pVTZ basis for the {\Dtwo} and {\Dfour} structures.
}
% \label{tab:Ssquare}
\begin{ruledtabular}
\begin{tabular}{lrrrrrr}
&\mc{2}{r}{$\left\langle S^2 \right\rangle$ ({\Dtwo} )} & \mc{3}{r}{{$\left\langle S^2 \right\rangle$ (\Dfour})} \\
\cline{2-4} \cline{5-7}
Method & {\tBoneg} & {\sBoneg} & {\twoAg} & {\Atwog} & {\Aoneg} & {\Btwog} \\
\hline
SF-TD-B3LYP
& $1.989$ & $0.030$ & $0.017$ & $2.007$ & $0.014$ & $0.012$\\[0.1cm]
SF-TD-PBE0
& $2.001$ & $0.021$ & $0.019$ & $2.009$ & $0.018$ & $0.012$ \\[0.1cm]
SF-TD-BH\&HLYP
& $2.017$ & $0.026$ & $0.041$ & $2.020$ & $0.021$ & $0.018$\\[0.1cm]
SF-TD-M06-2X
& $2.014$ & $0.017$ & $0.040$ & $2.014$ & $0.015$ & $0.012$\\[0.1cm]
SF-TD-CAM-B3LYP
& $1.990$ & $0.033$ & $0.024$ & $2.008$ & $0.013$ & $0.012$\\[0.1cm]
SF-TD-$\omega$B97X-V
& $1.986$ & $0.035$ & $0.024$ & $2.008$ & $0.012$ & $0.010$\\[0.1cm]
SF-TD-LC-$\omega $PBE08
& $1.984$ & $0.044$ & $0.031$ & $2.012$ & $0.015$ & $0.012$\\[0.1cm]
SF-TD-M11
& $2.011$ & $0.023$ & $0.045$ & $2.012$ & $0.016$ & $0.014$\\
\end{tabular}
\end{ruledtabular}
\end{table}
\end{squeezetable}
%%% %%% %%% %%%
%%%%%%%%%%%%%%%%%%%%%%%%
\end{document}
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