\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}