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Pierre-Francois Loos 2019-05-30 10:05:22 +02:00
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Manuscript/Ex-srDFT.tex
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@ -333,7 +333,7 @@ This computationally-lighter functional will be refered to as PBE.
In the present study, we compute the ground- and excited-state energies, one-electron and on-top densities with a selected CI method known as CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively). \cite{HurMalRan-JCP-73, GinSceCaf-CJC-13, GinSceCaf-JCP-15}
The total energy of each state is obtained via an efficient extrapolation procedure of the sCI energies designed to reach near-FCI accuracy. \cite{QP2}
These energies will be labeled exFCI in the following.
We refer the interested reader to Refs.~\onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJAc-JCTC-19, QP2} for more details.
We refer the interested reader to Refs.~\onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJac-JCTC-19, QP2} for more details.
The one-electron and on-top densities are computed from a very large CIPSI expansion containing several million determinants.
All the RS-DFT and exFCI calculations have been performed with {\QP}. \cite{QP2}
For the numerical quadratures, we employ the SG-2 grid. \cite{DasHer-JCC-17}

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Manuscript/SI/Ex-srDFT-SI.tex Normal file
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\documentclass[aip,jcp,reprint,onecolumn,noshowkeys]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable}
\usepackage{natbib}
\bibliographystyle{achemso}
\AtBeginDocument{\nocite{achemso-control}}
\usepackage{mathpazo,libertine}
\usepackage{hyperref}
\hypersetup{
colorlinks=true,
linkcolor=blue,
filecolor=blue,
urlcolor=blue,
citecolor=blue
}
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\definecolor{darkgreen}{HTML}{009900}
\usepackage[normalem]{ulem}
\newcommand{\titou}[1]{\textcolor{black}{#1}}
\newcommand{\jt}[1]{\textcolor{purple}{#1}}
\newcommand{\manu}[1]{\textcolor{darkgreen}{#1}}
\newcommand{\toto}[1]{\textcolor{brown}{#1}}
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
\newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}}
\newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}}
\newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}}
\newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}}
\newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}}
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
\newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}}
\usepackage{hyperref}
\hypersetup{
colorlinks=true,
linkcolor=blue,
filecolor=blue,
urlcolor=blue,
citecolor=blue
}
\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}}
% second quantized operators
\newcommand{\ai}[1]{\hat{a}_{#1}}
\newcommand{\aic}[1]{\hat{a}^{\dagger}_{#1}}
% units
\newcommand{\IneV}[1]{#1 eV}
\newcommand{\InAU}[1]{#1 a.u.}
\newcommand{\InAA}[1]{#1 \AA}
\newcommand{\kcal}{kcal/mol}
% methods
\newcommand{\D}{\text{D}}
\newcommand{\T}{\text{T}}
\newcommand{\Q}{\text{Q}}
\newcommand{\X}{\text{X}}
\newcommand{\UEG}{\text{UEG}}
\newcommand{\HF}{\text{HF}}
\newcommand{\ROHF}{\text{ROHF}}
\newcommand{\LDA}{\text{LDA}}
\newcommand{\PBE}{\text{PBE}}
\newcommand{\FCI}{\text{FCI}}
\newcommand{\CBS}{\text{CBS}}
\newcommand{\exFCI}{\text{exFCI}}
\newcommand{\CCSDT}{\text{CCSD(T)}}
\newcommand{\lr}{\text{lr}}
\newcommand{\sr}{\text{sr}}
\newcommand{\Ne}{N}
\newcommand{\NeUp}{\Ne^{\uparrow}}
\newcommand{\NeDw}{\Ne^{\downarrow}}
\newcommand{\Nb}{N_{\Bas}}
\newcommand{\Ng}{N_\text{grid}}
\newcommand{\nocca}{n_{\text{occ}^{\alpha}}}
\newcommand{\noccb}{n_{\text{occ}^{\beta}}}
\newcommand{\n}[2]{n_{#1}^{#2}}
\newcommand{\Ec}{E_\text{c}}
\newcommand{\E}[2]{E_{#1}^{#2}}
\newcommand{\DE}[2]{\Delta E_{#1}^{#2}}
\newcommand{\bE}[2]{\Bar{E}_{#1}^{#2}}
\newcommand{\DbE}[2]{\Delta \Bar{E}_{#1}^{#2}}
\newcommand{\bEc}[1]{\Bar{E}_\text{c,md}^{#1}}
\newcommand{\e}[2]{\varepsilon_{#1}^{#2}}
\newcommand{\be}[2]{\Bar{\varepsilon}_{#1}^{#2}}
\newcommand{\bec}[1]{\Bar{e}^{#1}}
\newcommand{\wf}[2]{\Psi_{#1}^{#2}}
\newcommand{\W}[2]{W_{#1}^{#2}}
\newcommand{\w}[2]{w_{#1}^{#2}}
\newcommand{\hn}[2]{\Hat{n}_{#1}^{#2}}
\newcommand{\rsmu}[2]{\mu_{#1}^{#2}}
\newcommand{\V}[2]{V_{#1}^{#2}}
\newcommand{\SO}[2]{\phi_{#1}(\br{#2})}
\newcommand{\tX}{\text{X}}
% basis sets
\newcommand{\Bas}{\mathcal{B}}
\newcommand{\BasFC}{\mathcal{A}}
\newcommand{\FC}{\text{FC}}
\newcommand{\occ}{\text{occ}}
\newcommand{\virt}{\text{virt}}
\newcommand{\val}{\text{val}}
\newcommand{\Cor}{\mathcal{C}}
% operators
\newcommand{\hT}{\Hat{T}}
\newcommand{\hWee}[1]{\Hat{W}_\text{ee}^{#1}}
\newcommand{\updw}{\uparrow\downarrow}
\newcommand{\f}[2]{f_{#1}^{#2}}
\newcommand{\Gam}[2]{\Gamma_{#1}^{#2}}
% coordinates
\newcommand{\br}[1]{\mathbf{r}_{#1}}
\newcommand{\dbr}[1]{d\br{#1}}
\newcommand{\ra}{\rightarrow}
% frozen core
\newcommand{\WFC}[2]{\widetilde{W}_{#1}^{#2}}
\newcommand{\fFC}[2]{\widetilde{f}_{#1}^{#2}}
\newcommand{\rsmuFC}[2]{\widetilde{\mu}_{#1}^{#2}}
\newcommand{\nFC}[2]{\widetilde{n}_{#1}^{#2}}
% energies
\newcommand{\EHF}{E_\text{HF}}
\newcommand{\EPT}{E_\text{PT2}}
\newcommand{\EFCI}{E_\text{FCI}}
\newcommand{\EsCI}{E_\text{sCI}}
\newcommand{\EDMC}{E_\text{DMC}}
\newcommand{\EexFCI}{E_\text{exFCI}}
\newcommand{\EexDMC}{E_\text{exDMC}}
\newcommand{\Ead}{\Delta E_\text{ad}}
\newcommand{\Eabs}{\Delta E_\text{abs}}
\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
\newcommand{\pis}{\pi^\star}
\newcommand{\si}{\sigma}
\newcommand{\sis}{\sigma^\star}
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
\begin{document}
\title{Supporting Information for ``Chemically-Accurate Excitation Energies With Small Basis Sets''}
\author{Emmanuel Giner}
\affiliation{\LCT}
\author{Anthony Scemama}
\affiliation{\LCPQ}
\author{Julien Toulouse}
\affiliation{\LCT}
\author{Pierre-Fran\c{c}ois Loos}
\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\begin{abstract}
\end{abstract}
\maketitle
%\tableofcontents
%%%%%%%%%%%%%%%%%%%%%%%%
\section{Geometries}
\label{sec:intro}
%%%%%%%%%%%%%%%%%%%%%%%%
Below are given the cartesian coordinates of the compounds investigated in this study.
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}.
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Ammonia}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{verbatim}
N 0.067759 0.000000 0.000000
H -0.313823 0.468746 -0.811891
H -0.313823 -0.937491 0.000000
H -0.313823 0.468746 0.811891
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Carbon dimer}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{verbatim}
C 0.000000 0.000000 0.624021
C 0.000000 0.000000 -0.624021
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Ethylene}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{verbatim}
C 0.000000 0.666904 0.000000
C 0.000000 -0.666904 0.000000
H 0.000000 1.229522 0.922291
H 0.000000 -1.229522 0.922291
H 0.000000 1.229522 -0.922291
H 0.000000 -1.229522 -0.922291
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Methylene}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%==============================
\subsubsection{$1\,{}^3 B_1$ state}
%==============================
\begin{verbatim}
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.077500
H -0.784304 0.000000 -0.738832
\end{verbatim}
%==============================
\subsubsection{$1\,{}^1 A_1$ state}
%==============================
\begin{verbatim}
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.108900
H -1.085109 0.000000 -0.228470
\end{verbatim}
%==============================
\subsubsection{$1\,{}^1 B _1$ state}
%==============================
\begin{verbatim}
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.074800
H -0.668198 0.000000 -0.841847
\end{verbatim}
%==============================
\subsubsection{$2\,{}^1A_1$ state}
%==============================
\begin{verbatim}
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.067800
H -0.183953 0.000000 -1.051836
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Water}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{verbatim}
O 0.000000 0.000000 -0.069903
H 0.000000 0.757532 0.518435
H 0.000000 -0.757532 0.518435
\end{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Total energies}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Ammonia}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Carbon dimer}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Ethylene}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Water}
%%%%%%%%%%%%%%%%%%%%%%%%%%%
\bibliography{../Ex-srDFT,../Ex-srDFT-control}
\end{document}