293 lines
8.5 KiB
TeX
293 lines
8.5 KiB
TeX
\documentclass[aip,jcp,reprint,onecolumn,noshowkeys]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable}
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\usepackage{natbib}
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\bibliographystyle{achemso}
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\AtBeginDocument{\nocite{achemso-control}}
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\usepackage{mathpazo,libertine}
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\usepackage{hyperref}
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\hypersetup{
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colorlinks=true,
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linkcolor=blue,
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filecolor=blue,
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urlcolor=blue,
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citecolor=blue
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}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\usepackage[normalem]{ulem}
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\newcommand{\titou}[1]{\textcolor{black}{#1}}
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\newcommand{\jt}[1]{\textcolor{purple}{#1}}
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\newcommand{\manu}[1]{\textcolor{darkgreen}{#1}}
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\newcommand{\toto}[1]{\textcolor{brown}{#1}}
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\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
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\newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}}
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\newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}}
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\newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}}
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\newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}}
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\newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}}
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\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
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\newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}}
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\usepackage{hyperref}
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\hypersetup{
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colorlinks=true,
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linkcolor=blue,
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filecolor=blue,
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urlcolor=blue,
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citecolor=blue
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}
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\newcommand{\mc}{\multicolumn}
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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{\QP}{\textsc{quantum package}}
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% second quantized operators
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\newcommand{\ai}[1]{\hat{a}_{#1}}
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\newcommand{\aic}[1]{\hat{a}^{\dagger}_{#1}}
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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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% methods
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\newcommand{\D}{\text{D}}
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\newcommand{\T}{\text{T}}
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\newcommand{\Q}{\text{Q}}
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\newcommand{\X}{\text{X}}
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\newcommand{\UEG}{\text{UEG}}
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\newcommand{\HF}{\text{HF}}
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\newcommand{\ROHF}{\text{ROHF}}
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\newcommand{\LDA}{\text{LDA}}
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\newcommand{\PBE}{\text{PBE}}
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\newcommand{\FCI}{\text{FCI}}
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\newcommand{\CBS}{\text{CBS}}
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\newcommand{\exFCI}{\text{exFCI}}
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\newcommand{\CCSDT}{\text{CCSD(T)}}
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\newcommand{\lr}{\text{lr}}
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\newcommand{\sr}{\text{sr}}
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\newcommand{\Ne}{N}
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\newcommand{\NeUp}{\Ne^{\uparrow}}
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\newcommand{\NeDw}{\Ne^{\downarrow}}
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\newcommand{\Nb}{N_{\Bas}}
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\newcommand{\Ng}{N_\text{grid}}
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\newcommand{\nocca}{n_{\text{occ}^{\alpha}}}
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\newcommand{\noccb}{n_{\text{occ}^{\beta}}}
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\newcommand{\n}[2]{n_{#1}^{#2}}
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\newcommand{\Ec}{E_\text{c}}
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\newcommand{\E}[2]{E_{#1}^{#2}}
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\newcommand{\DE}[2]{\Delta E_{#1}^{#2}}
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\newcommand{\bE}[2]{\Bar{E}_{#1}^{#2}}
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\newcommand{\DbE}[2]{\Delta \Bar{E}_{#1}^{#2}}
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\newcommand{\bEc}[1]{\Bar{E}_\text{c,md}^{#1}}
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\newcommand{\e}[2]{\varepsilon_{#1}^{#2}}
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\newcommand{\be}[2]{\Bar{\varepsilon}_{#1}^{#2}}
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\newcommand{\bec}[1]{\Bar{e}^{#1}}
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\newcommand{\wf}[2]{\Psi_{#1}^{#2}}
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\newcommand{\W}[2]{W_{#1}^{#2}}
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\newcommand{\w}[2]{w_{#1}^{#2}}
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\newcommand{\hn}[2]{\Hat{n}_{#1}^{#2}}
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\newcommand{\rsmu}[2]{\mu_{#1}^{#2}}
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\newcommand{\V}[2]{V_{#1}^{#2}}
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\newcommand{\SO}[2]{\phi_{#1}(\br{#2})}
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\newcommand{\tX}{\text{X}}
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% basis sets
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\newcommand{\Bas}{\mathcal{B}}
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\newcommand{\BasFC}{\mathcal{A}}
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\newcommand{\FC}{\text{FC}}
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\newcommand{\occ}{\text{occ}}
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\newcommand{\virt}{\text{virt}}
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\newcommand{\val}{\text{val}}
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\newcommand{\Cor}{\mathcal{C}}
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% operators
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\newcommand{\hT}{\Hat{T}}
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\newcommand{\hWee}[1]{\Hat{W}_\text{ee}^{#1}}
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\newcommand{\updw}{\uparrow\downarrow}
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\newcommand{\f}[2]{f_{#1}^{#2}}
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\newcommand{\Gam}[2]{\Gamma_{#1}^{#2}}
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% coordinates
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\newcommand{\br}[1]{\mathbf{r}_{#1}}
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\newcommand{\dbr}[1]{d\br{#1}}
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\newcommand{\ra}{\rightarrow}
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% frozen core
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\newcommand{\WFC}[2]{\widetilde{W}_{#1}^{#2}}
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\newcommand{\fFC}[2]{\widetilde{f}_{#1}^{#2}}
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\newcommand{\rsmuFC}[2]{\widetilde{\mu}_{#1}^{#2}}
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\newcommand{\nFC}[2]{\widetilde{n}_{#1}^{#2}}
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% energies
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\newcommand{\EHF}{E_\text{HF}}
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\newcommand{\EPT}{E_\text{PT2}}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\EsCI}{E_\text{sCI}}
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\newcommand{\EDMC}{E_\text{DMC}}
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\newcommand{\EexFCI}{E_\text{exFCI}}
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\newcommand{\EexDMC}{E_\text{exDMC}}
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\newcommand{\Ead}{\Delta E_\text{ad}}
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\newcommand{\Eabs}{\Delta E_\text{abs}}
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\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\si}{\sigma}
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\newcommand{\sis}{\sigma^\star}
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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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\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
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\begin{document}
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\title{Supporting Information for ``Chemically-Accurate Excitation Energies With Small Basis Sets''}
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\author{Emmanuel Giner}
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\affiliation{\LCT}
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\author{Anthony Scemama}
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\affiliation{\LCPQ}
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\author{Julien Toulouse}
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\affiliation{\LCT}
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\author{Pierre-Fran\c{c}ois Loos}
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\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\begin{abstract}
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\end{abstract}
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\maketitle
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%\tableofcontents
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%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Geometries}
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\label{sec:intro}
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%%%%%%%%%%%%%%%%%%%%%%%%
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Below are given the cartesian coordinates of the compounds investigated in this study.
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These are provided in Angstroms (\AA) and they have been obtained at the CC3(full)/aug-cc-pVTZ level of theory, \cite{LooSceBloGarCafJac-JCTC-18, LooBogSceCafJAc-JCTC-19} except for methylene where the FCI/TZVP geometries have been extracted from Ref.~\onlinecite{SheLeiVanSch-JCP-98}.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Ammonia}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{verbatim}
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N 0.067759 0.000000 0.000000
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H -0.313823 0.468746 -0.811891
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H -0.313823 -0.937491 0.000000
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H -0.313823 0.468746 0.811891
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Carbon dimer}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{verbatim}
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C 0.000000 0.000000 0.624021
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C 0.000000 0.000000 -0.624021
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Ethylene}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{verbatim}
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C 0.000000 0.666904 0.000000
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C 0.000000 -0.666904 0.000000
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H 0.000000 1.229522 0.922291
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H 0.000000 -1.229522 0.922291
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H 0.000000 1.229522 -0.922291
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H 0.000000 -1.229522 -0.922291
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Methylene}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%==============================
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\subsubsection{$1\,{}^3 B_1$ state}
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%==============================
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\begin{verbatim}
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C 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.077500
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H -0.784304 0.000000 -0.738832
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\end{verbatim}
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%==============================
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\subsubsection{$1\,{}^1 A_1$ state}
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%==============================
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\begin{verbatim}
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C 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.108900
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H -1.085109 0.000000 -0.228470
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\end{verbatim}
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%==============================
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\subsubsection{$1\,{}^1 B _1$ state}
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%==============================
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\begin{verbatim}
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C 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.074800
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H -0.668198 0.000000 -0.841847
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\end{verbatim}
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%==============================
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\subsubsection{$2\,{}^1A_1$ state}
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%==============================
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\begin{verbatim}
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C 0.000000 0.000000 0.000000
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H 0.000000 0.000000 1.067800
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H -0.183953 0.000000 -1.051836
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Water}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{verbatim}
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O 0.000000 0.000000 -0.069903
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H 0.000000 0.757532 0.518435
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H 0.000000 -0.757532 0.518435
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Total energies}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Ammonia}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Carbon dimer}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Ethylene}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Water}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\bibliography{../Ex-srDFT,../Ex-srDFT-control}
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\end{document}
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