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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.} }
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\usepackage [normalem] { ulem}
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\newcommand { \SupInf } { \textcolor { blue} { supporting information} }
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\newcommand { \QP } { \textsc { quantum package} }
\newcommand { \T } [1]{ #1^ { \intercal } }
%% bold in Table
\newcommand { \bb } [1]{ \textbf { #1} }
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%geometries
\newcommand { \Dtwo } { $ D _ { 2 h } $ }
\newcommand { \Dfour } { $ D _ { 4 h } $ }
%\sisetup{range-phrase=--}
%\sisetup{range-units=single}
%states
%D2h states
\newcommand { \oneAg } { $ 1 { } ^ 1 A _ g $ }
\newcommand { \tBoneg } { $ 1 { } ^ 3 B _ { 1 g } $ }
\newcommand { \sBoneg } { $ 1 { } ^ 1 B _ { 1 g } $ }
\newcommand { \twoAg } { $ 2 { } ^ 1 A _ g $ }
%D4h states
%\newcommand{\oneBoneg}{$1{}^1B_{1g}$} same label as the D2h state
\newcommand { \Atwog } { $ 1 { } ^ 3 A _ { 2 g } $ }
\newcommand { \Aoneg } { $ 1 { } ^ 1 A _ { 1 g } $ }
\newcommand { \Btwog } { $ 1 { } ^ 1 B _ { 2 g } $ }
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% 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
%%%%%%%%%%%%%%%%%%%%%%%%
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{ \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
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\begin { verbatim}
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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}
%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
{ \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
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\end { verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
\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}
%%% %%% %%% %%%
%%%%%%%%%%%%%%%%%%%%%%%%
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\end { document}