Supporting
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parent
fd340674e3
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24d2e83d51
@ -26,163 +26,34 @@
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\newcommand{\fnm}{\footnotemark}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\SI}{\textcolor{blue}{supporting information}}
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\newcommand{\SupInf}{\textcolor{blue}{supporting information}}
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\newcommand{\QP}{\textsc{quantum package}}
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\newcommand{\T}[1]{#1^{\intercal}}
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% coordinates
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\newcommand{\br}{\mathbf{r}}
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\newcommand{\dbr}{d\br}
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% methods
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\newcommand{\evGW}{ev$GW$}
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\newcommand{\qsGW}{qs$GW$}
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\newcommand{\GOWO}{$G_0W_0$}
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\newcommand{\Hxc}{\text{Hxc}}
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\newcommand{\xc}{\text{xc}}
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\newcommand{\Ha}{\text{H}}
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\newcommand{\co}{\text{c}}
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\newcommand{\x}{\text{x}}
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%
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\newcommand{\Norb}{N_\text{orb}}
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\newcommand{\Nocc}{O}
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\newcommand{\Nvir}{V}
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% operators
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\newcommand{\hH}{\Hat{H}}
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\newcommand{\hS}{\Hat{S}}
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% methods
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\newcommand{\KS}{\text{KS}}
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\newcommand{\HF}{\text{HF}}
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\newcommand{\RPA}{\text{RPA}}
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\newcommand{\BSE}{\text{BSE}}
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\newcommand{\dBSE}{\text{dBSE}}
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\newcommand{\GW}{GW}
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\newcommand{\stat}{\text{stat}}
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\newcommand{\dyn}{\text{dyn}}
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\newcommand{\TDA}{\text{TDA}}
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% energies
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\newcommand{\Enuc}{E^\text{nuc}}
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\newcommand{\Ec}{E_\text{c}}
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\newcommand{\EHF}{E^\text{HF}}
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\newcommand{\EBSE}{E^\text{BSE}}
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\newcommand{\EcRPA}{E_\text{c}^\text{RPA}}
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\newcommand{\EcBSE}{E_\text{c}^\text{BSE}}
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% orbital energies
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\newcommand{\e}[1]{\eps_{#1}}
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\newcommand{\eHF}[1]{\eps^\text{HF}_{#1}}
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\newcommand{\eKS}[1]{\eps^\text{KS}_{#1}}
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\newcommand{\eQP}[1]{\eps^\text{QP}_{#1}}
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\newcommand{\eGOWO}[1]{\eps^\text{\GOWO}_{#1}}
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\newcommand{\eGW}[1]{\eps^{GW}_{#1}}
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\newcommand{\eevGW}[1]{\eps^\text{\evGW}_{#1}}
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\newcommand{\eGnWn}[2]{\eps^\text{\GnWn{#2}}_{#1}}
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\newcommand{\Om}[2]{\Omega_{#1}^{#2}}
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\newcommand{\tOm}[2]{\Tilde{\Omega}_{#1}^{#2}}
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\newcommand{\homu}{\frac{{\omega}_1}{2}}
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% Matrix elements
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\newcommand{\A}[2]{A_{#1}^{#2}}
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\newcommand{\tA}[2]{\Tilde{A}_{#1}^{#2}}
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\newcommand{\B}[2]{B_{#1}^{#2}}
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\renewcommand{\S}[1]{S_{#1}}
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\newcommand{\ABSE}[2]{A_{#1}^{#2,\text{BSE}}}
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\newcommand{\BBSE}[2]{B_{#1}^{#2,\text{BSE}}}
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\newcommand{\ARPA}[2]{A_{#1}^{#2,\text{RPA}}}
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\newcommand{\BRPA}[2]{B_{#1}^{#2,\text{RPA}}}
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\newcommand{\ARPAx}[2]{A_{#1}^{#2,\text{RPAx}}}
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\newcommand{\BRPAx}[2]{B_{#1}^{#2,\text{RPAx}}}
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\newcommand{\G}[1]{G_{#1}}
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\newcommand{\LBSE}[1]{L_{#1}}
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\newcommand{\XiBSE}[1]{\Xi_{#1}}
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\newcommand{\Po}[1]{P_{#1}}
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\newcommand{\W}[2]{W_{#1}^{#2}}
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\newcommand{\tW}[2]{\widetilde{W}_{#1}^{#2}}
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\newcommand{\Wc}[1]{W^\text{c}_{#1}}
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\newcommand{\vc}[1]{v_{#1}}
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\newcommand{\Sig}[2]{\Sigma_{#1}^{#2}}
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\newcommand{\SigC}[1]{\Sigma^\text{c}_{#1}}
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\newcommand{\SigX}[1]{\Sigma^\text{x}_{#1}}
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\newcommand{\SigXC}[1]{\Sigma^\text{xc}_{#1}}
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\newcommand{\Z}[1]{Z_{#1}}
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\newcommand{\MO}[1]{\phi_{#1}}
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\newcommand{\ERI}[2]{(#1|#2)}
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\newcommand{\rbra}[1]{(#1|}
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\newcommand{\rket}[1]{|#1)}
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\newcommand{\sERI}[2]{[#1|#2]}
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%% bold in Table
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\newcommand{\bb}[1]{\textbf{#1}}
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\newcommand{\rb}[1]{\textbf{\textcolor{red}{#1}}}
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\newcommand{\gb}[1]{\textbf{\textcolor{darkgreen}{#1}}}
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% excitation energies
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\newcommand{\OmRPA}[1]{\Omega_{#1}^{\text{RPA}}}
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\newcommand{\OmRPAx}[1]{\Omega_{#1}^{\text{RPAx}}}
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\newcommand{\OmBSE}[1]{\Omega_{#1}^{\text{BSE}}}
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%geometries
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\newcommand{\Dtwo}{$D_{2h}$}
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\newcommand{\Dfour}{$D_{4h}$}
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%\sisetup{range-phrase=--}
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%\sisetup{range-units=single}
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% Matrices
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\newcommand{\bO}{\mathbf{0}}
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\newcommand{\bI}{\mathbf{1}}
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\newcommand{\bvc}{\mathbf{v}}
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\newcommand{\bSig}{\mathbf{\Sigma}}
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\newcommand{\bSigX}{\mathbf{\Sigma}^\text{x}}
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\newcommand{\bSigC}{\mathbf{\Sigma}^\text{c}}
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\newcommand{\bSigGW}{\mathbf{\Sigma}^{GW}}
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\newcommand{\be}{\mathbf{\epsilon}}
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\newcommand{\beGW}{\mathbf{\epsilon}^{GW}}
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\newcommand{\beGnWn}[1]{\mathbf{\epsilon}^\text{\GnWn{#1}}}
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\newcommand{\bde}{\mathbf{\Delta\epsilon}}
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\newcommand{\bdeHF}{\mathbf{\Delta\epsilon}^\text{HF}}
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\newcommand{\bdeGW}{\mathbf{\Delta\epsilon}^{GW}}
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\newcommand{\bOm}[1]{\mathbf{\Omega}^{#1}}
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\newcommand{\bA}[2]{\mathbf{A}_{#1}^{#2}}
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\newcommand{\bB}[2]{\mathbf{B}_{#1}^{#2}}
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\newcommand{\bX}[2]{\mathbf{X}_{#1}^{#2}}
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\newcommand{\bY}[2]{\mathbf{Y}_{#1}^{#2}}
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\newcommand{\bZ}[2]{\mathbf{Z}_{#1}^{#2}}
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\newcommand{\bK}{\mathbf{K}}
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\newcommand{\bP}[1]{\mathbf{P}^{#1}}
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%states
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%D2h states
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\newcommand{\oneAg}{$1{}^1A_g$}
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\newcommand{\tBoneg}{$1{}^3B_{1g}$}
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\newcommand{\sBoneg}{$1{}^1B_{1g}$}
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\newcommand{\twoAg}{$2{}^1A_g$}
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% units
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAU}[1]{#1 a.u.}
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\kcal}{kcal/mol}
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% orbitals, gaps, etc
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\newcommand{\eps}{\varepsilon}
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\newcommand{\IP}{I}
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\newcommand{\EA}{A}
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\newcommand{\HOMO}{\text{HOMO}}
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\newcommand{\LUMO}{\text{LUMO}}
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\newcommand{\Eg}{E_\text{g}}
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\newcommand{\EgFun}{\Eg^\text{fund}}
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\newcommand{\EgOpt}{\Eg^\text{opt}}
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\newcommand{\EB}{E_B}
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\newcommand{\sig}{\sigma}
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\newcommand{\bsig}{{\Bar{\sigma}}}
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\newcommand{\sigp}{{\sigma'}}
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\newcommand{\bsigp}{{\Bar{\sigma}'}}
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\newcommand{\taup}{{\tau'}}
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\newcommand{\up}{\uparrow}
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\newcommand{\dw}{\downarrow}
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\newcommand{\upup}{\uparrow\uparrow}
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\newcommand{\updw}{\uparrow\downarrow}
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\newcommand{\dwup}{\downarrow\uparrow}
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\newcommand{\dwdw}{\downarrow\downarrow}
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\newcommand{\spc}{\text{sc}}
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\newcommand{\spf}{\text{sf}}
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%D4h states
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%\newcommand{\oneBoneg}{$1{}^1B_{1g}$} same label as the D2h state
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\newcommand{\Atwog}{$1{}^3A_{2g}$}
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\newcommand{\Aoneg}{$1{}^1A_{1g}$}
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\newcommand{\Btwog}{$1{}^1B_{2g}$}
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% addresses
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
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@ -208,9 +79,61 @@
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dtwo} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
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\begin{verbatim}
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C 0.0000000000 -0.6769380253 -0.7827569236
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C 0.0000000000 -0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 0.7827569236
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C 0.0000000000 0.6769380253 -0.7827569236
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H 0.0000000000 -1.4379809006 -1.5441628360
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H 0.0000000000 -1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 1.5441628360
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H 0.0000000000 1.4379809006 -1.5441628360
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dfour} geometry for the autoisomerization barrier obtained at the CASPT2(12,12)/aug-cc-pVTZ
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\begin{verbatim}
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C 1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 -1.0248323754 0.0000000000
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C -1.0248323754 0.0000000000 0.0000000000
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C 0.0000000000 1.0248323754 0.0000000000
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H 2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 -2.1005277359 0.0000000000
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H -2.1005277359 0.0000000000 0.0000000000
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H 0.0000000000 2.1005277359 0.0000000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\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
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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{\Dfour} geometry for the excited states obtained at the (RO)-CCSD(T)/aug-cc-pVTZ
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\begin{verbatim}
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%
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\end{document}
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