CBD/Manuscript/CBD-SI.tex

\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}