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EnzoMonino 2022-04-01 09:29:50 +02:00
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3 changed files with 218 additions and 2 deletions
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Manuscript/AB_AVTZ.pdf
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Manuscript/CBD-SI.tex Normal file
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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{\SI}{\textcolor{blue}{supporting information}}
\newcommand{\QP}{\textsc{quantum package}}
\newcommand{\T}[1]{#1^{\intercal}}
% coordinates
\newcommand{\br}{\mathbf{r}}
\newcommand{\dbr}{d\br}
% methods
\newcommand{\evGW}{ev$GW$}
\newcommand{\qsGW}{qs$GW$}
\newcommand{\GOWO}{$G_0W_0$}
\newcommand{\Hxc}{\text{Hxc}}
\newcommand{\xc}{\text{xc}}
\newcommand{\Ha}{\text{H}}
\newcommand{\co}{\text{c}}
\newcommand{\x}{\text{x}}
%
\newcommand{\Norb}{N_\text{orb}}
\newcommand{\Nocc}{O}
\newcommand{\Nvir}{V}
% operators
\newcommand{\hH}{\Hat{H}}
\newcommand{\hS}{\Hat{S}}
% methods
\newcommand{\KS}{\text{KS}}
\newcommand{\HF}{\text{HF}}
\newcommand{\RPA}{\text{RPA}}
\newcommand{\BSE}{\text{BSE}}
\newcommand{\dBSE}{\text{dBSE}}
\newcommand{\GW}{GW}
\newcommand{\stat}{\text{stat}}
\newcommand{\dyn}{\text{dyn}}
\newcommand{\TDA}{\text{TDA}}
% energies
\newcommand{\Enuc}{E^\text{nuc}}
\newcommand{\Ec}{E_\text{c}}
\newcommand{\EHF}{E^\text{HF}}
\newcommand{\EBSE}{E^\text{BSE}}
\newcommand{\EcRPA}{E_\text{c}^\text{RPA}}
\newcommand{\EcBSE}{E_\text{c}^\text{BSE}}
% orbital energies
\newcommand{\e}[1]{\eps_{#1}}
\newcommand{\eHF}[1]{\eps^\text{HF}_{#1}}
\newcommand{\eKS}[1]{\eps^\text{KS}_{#1}}
\newcommand{\eQP}[1]{\eps^\text{QP}_{#1}}
\newcommand{\eGOWO}[1]{\eps^\text{\GOWO}_{#1}}
\newcommand{\eGW}[1]{\eps^{GW}_{#1}}
\newcommand{\eevGW}[1]{\eps^\text{\evGW}_{#1}}
\newcommand{\eGnWn}[2]{\eps^\text{\GnWn{#2}}_{#1}}
\newcommand{\Om}[2]{\Omega_{#1}^{#2}}
\newcommand{\tOm}[2]{\Tilde{\Omega}_{#1}^{#2}}
\newcommand{\homu}{\frac{{\omega}_1}{2}}
% Matrix elements
\newcommand{\A}[2]{A_{#1}^{#2}}
\newcommand{\tA}[2]{\Tilde{A}_{#1}^{#2}}
\newcommand{\B}[2]{B_{#1}^{#2}}
\renewcommand{\S}[1]{S_{#1}}
\newcommand{\ABSE}[2]{A_{#1}^{#2,\text{BSE}}}
\newcommand{\BBSE}[2]{B_{#1}^{#2,\text{BSE}}}
\newcommand{\ARPA}[2]{A_{#1}^{#2,\text{RPA}}}
\newcommand{\BRPA}[2]{B_{#1}^{#2,\text{RPA}}}
\newcommand{\ARPAx}[2]{A_{#1}^{#2,\text{RPAx}}}
\newcommand{\BRPAx}[2]{B_{#1}^{#2,\text{RPAx}}}
\newcommand{\G}[1]{G_{#1}}
\newcommand{\LBSE}[1]{L_{#1}}
\newcommand{\XiBSE}[1]{\Xi_{#1}}
\newcommand{\Po}[1]{P_{#1}}
\newcommand{\W}[2]{W_{#1}^{#2}}
\newcommand{\tW}[2]{\widetilde{W}_{#1}^{#2}}
\newcommand{\Wc}[1]{W^\text{c}_{#1}}
\newcommand{\vc}[1]{v_{#1}}
\newcommand{\Sig}[2]{\Sigma_{#1}^{#2}}
\newcommand{\SigC}[1]{\Sigma^\text{c}_{#1}}
\newcommand{\SigX}[1]{\Sigma^\text{x}_{#1}}
\newcommand{\SigXC}[1]{\Sigma^\text{xc}_{#1}}
\newcommand{\Z}[1]{Z_{#1}}
\newcommand{\MO}[1]{\phi_{#1}}
\newcommand{\ERI}[2]{(#1|#2)}
\newcommand{\rbra}[1]{(#1|}
\newcommand{\rket}[1]{|#1)}
\newcommand{\sERI}[2]{[#1|#2]}
%% bold in Table
\newcommand{\bb}[1]{\textbf{#1}}
\newcommand{\rb}[1]{\textbf{\textcolor{red}{#1}}}
\newcommand{\gb}[1]{\textbf{\textcolor{darkgreen}{#1}}}
% excitation energies
\newcommand{\OmRPA}[1]{\Omega_{#1}^{\text{RPA}}}
\newcommand{\OmRPAx}[1]{\Omega_{#1}^{\text{RPAx}}}
\newcommand{\OmBSE}[1]{\Omega_{#1}^{\text{BSE}}}
% Matrices
\newcommand{\bO}{\mathbf{0}}
\newcommand{\bI}{\mathbf{1}}
\newcommand{\bvc}{\mathbf{v}}
\newcommand{\bSig}{\mathbf{\Sigma}}
\newcommand{\bSigX}{\mathbf{\Sigma}^\text{x}}
\newcommand{\bSigC}{\mathbf{\Sigma}^\text{c}}
\newcommand{\bSigGW}{\mathbf{\Sigma}^{GW}}
\newcommand{\be}{\mathbf{\epsilon}}
\newcommand{\beGW}{\mathbf{\epsilon}^{GW}}
\newcommand{\beGnWn}[1]{\mathbf{\epsilon}^\text{\GnWn{#1}}}
\newcommand{\bde}{\mathbf{\Delta\epsilon}}
\newcommand{\bdeHF}{\mathbf{\Delta\epsilon}^\text{HF}}
\newcommand{\bdeGW}{\mathbf{\Delta\epsilon}^{GW}}
\newcommand{\bOm}[1]{\mathbf{\Omega}^{#1}}
\newcommand{\bA}[2]{\mathbf{A}_{#1}^{#2}}
\newcommand{\bB}[2]{\mathbf{B}_{#1}^{#2}}
\newcommand{\bX}[2]{\mathbf{X}_{#1}^{#2}}
\newcommand{\bY}[2]{\mathbf{Y}_{#1}^{#2}}
\newcommand{\bZ}[2]{\mathbf{Z}_{#1}^{#2}}
\newcommand{\bK}{\mathbf{K}}
\newcommand{\bP}[1]{\mathbf{P}^{#1}}
% units
\newcommand{\IneV}[1]{#1 eV}
\newcommand{\InAU}[1]{#1 a.u.}
\newcommand{\InAA}[1]{#1 \AA}
\newcommand{\kcal}{kcal/mol}
% orbitals, gaps, etc
\newcommand{\eps}{\varepsilon}
\newcommand{\IP}{I}
\newcommand{\EA}{A}
\newcommand{\HOMO}{\text{HOMO}}
\newcommand{\LUMO}{\text{LUMO}}
\newcommand{\Eg}{E_\text{g}}
\newcommand{\EgFun}{\Eg^\text{fund}}
\newcommand{\EgOpt}{\Eg^\text{opt}}
\newcommand{\EB}{E_B}
\newcommand{\sig}{\sigma}
\newcommand{\bsig}{{\Bar{\sigma}}}
\newcommand{\sigp}{{\sigma'}}
\newcommand{\bsigp}{{\Bar{\sigma}'}}
\newcommand{\taup}{{\tau'}}
\newcommand{\up}{\uparrow}
\newcommand{\dw}{\downarrow}
\newcommand{\upup}{\uparrow\uparrow}
\newcommand{\updw}{\uparrow\downarrow}
\newcommand{\dwup}{\downarrow\uparrow}
\newcommand{\dwdw}{\downarrow\downarrow}
\newcommand{\spc}{\text{sc}}
\newcommand{\spf}{\text{sf}}
% 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
%%%%%%%%%%%%%%%%%%%%%%%%
\begin{verbatim}
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%
\end{document}

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Manuscript/CBD.tex
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@ -819,7 +819,7 @@ Method & AB (\si{\kcalmol}) & {\tBoneg}(99\%) & {\sBoneg}(95\%)& {\twoAg}(1\%
\hline
SF-TD-B3LYP & $10.41$ & $0.241$ & $-0.926$ & $-0.161$ & $-0.164$ & $-1.028$ & $-1.501$ \\
SF-TD-PBE0 & $8.95$ & $0.220$ & $-0.829$ & $-0.068$ & $-0.163$ & $-0.903$ & $-1.357$ \\
SF-TD-BHHLYP & $8.95$ & $0.078$ & $-0.393$ & $0.343$ & $-0.099$ & $-0.251$ & $-0.603$ \\
SF-TD-BHHLYP & $3.79$ & $0.078$ & $-0.393$ & $0.343$ & $-0.099$ & $-0.251$ & $-0.603$ \\
SF-TD-M06-2X & $1.42$ & $0.000$ & $-0.354$ & $0.208$ & $-0.066$ & $-0.097$ & $-0.432$ \\
SF-TD-CAM-B3LYP & $9.90$ & $0.280$ & $-0.807$ & $-0.011$ & $-0.134$ & $-0.920$ & $-1.370$ \\
SF-TD-$\omega $B97X-V & $10.01$ & $0.335$ & $-0.774$ & $0.064$ & $-0.118$ & $-0.928$ & $-1.372$ \\
@ -841,7 +841,7 @@ SC-NEVPT2(4,4) & & $-0.083$ & $-0.703$ & $-0.041$ & $-0.120$ & $-0.072$ & $-0.9
PC-NEVPT2(4,4) & & $-0.080$ & $-0.757$ & $-0.066$ & $-0.118$ & $-0.097$ & $-1.031$ \\
MRCI(4,4) & & $0.106$ & $0.553$ & $0.121$ & $0.127$ & $0.324$ & $0.381$ \\[0.1cm]
CASSCF(12,12) & $2.66$ & $0.224$ & $0.719$ & $0.068$ & $0.226$ & $0.443$ & $0.600$ \\
CASPT2(12,12) & & $0.018$ & $0.058$ & $-0.106$ & $0.039$ & $0.038$ & $-0.108$ \\
CASPT2(12,12) & $-0.42$& $0.018$ & $0.058$ & $-0.106$ & $0.039$ & $0.038$ & $-0.108$ \\
%XMS-CASPT2(12,12) & & & & $-0.090$ & & & \\
SC-NEVPT2(12,12) & $-0.65$ & $0.039$ & $0.063$ & $-0.063$ & $0.021$ & $0.046$ & $-0.142$ \\
PC-NEVPT2(12,12) & & $0.000$ & $-0.062$ & $-0.093$ & $-0.013$ & $-0.024$ & $-0.278$ \\[0.1cm]