From 24d2e83d517e237212ee04f85a5a94eb1ee2aecb Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 1 Apr 2022 10:23:41 +0200 Subject: [PATCH] Supporting --- Manuscript/CBD-SI.tex | 217 ++++++++++++++---------------------------- 1 file changed, 70 insertions(+), 147 deletions(-) diff --git a/Manuscript/CBD-SI.tex b/Manuscript/CBD-SI.tex index 7effe7d..1ed426f 100644 --- a/Manuscript/CBD-SI.tex +++ b/Manuscript/CBD-SI.tex @@ -26,163 +26,34 @@ \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} -\newcommand{\SI}{\textcolor{blue}{supporting information}} +\newcommand{\SupInf}{\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}}} +%geometries +\newcommand{\Dtwo}{$D_{2h}$} +\newcommand{\Dfour}{$D_{4h}$} +%\sisetup{range-phrase=--} +%\sisetup{range-units=single} -% 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}} +%states +%D2h states +\newcommand{\oneAg}{$1{}^1A_g$} +\newcommand{\tBoneg}{$1{}^3B_{1g}$} +\newcommand{\sBoneg}{$1{}^1B_{1g}$} +\newcommand{\twoAg}{$2{}^1A_g$} -% 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}} +%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} @@ -208,9 +79,61 @@ %%%%%%%%%%%%%%%%%%%%%%%% +{\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} +%%%%%%%%%%%%%%%%%%%%%%%% + + + \end{document}