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Cover_Letter/CNRS_logo.pdf
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Cover_Letter/CNRS_logo.pdf
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Cover_Letter/CoverLetter.tex
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Cover_Letter/CoverLetter.tex
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\documentclass[10pt]{letter}
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\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\begin{document}
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\begin{letter}%
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{To the Editors of the Journal of Chemical Theory and Computation}
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\opening{Dear Editors,}
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\justifying
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Please find enclosed our manuscript entitled
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\begin{quote}
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\textit{``Chemically-Accurate Excitation Energies With Small Basis Sets''},
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\end{quote}
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which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Theory and Computation}.
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This contribution nicely fits in the \textit{``Quantum Electronic Structure''} section.
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Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry.
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In the present article, we show that, by combining selected configuration interaction methods and the recently proposed density-based basis set correction [see Giner et al., J. Chem. Phys. 149 (2018) 194301] one can obtain chemically-accurate vertical and adiabatic excitation energies with typically augmented double-$\zeta$ basis sets.
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This nicely complements our recent investigation on ground-state properties [see Loos et al., J. Phys. Chem. Lett. 10 (2019) 2931] which has evidenced that one recovers quintuple-$\zeta$ quality atomization and correlation energies with triple-$\zeta$ basis sets for a much lower computational cost than F12 methods.
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The present density-based correction relies on short-range correlation density functionals (with multideterminant reference) from range-separated density-functional theory to capture the missing part of the short-range correlation effects, a consequence of the incompleteness of the one-electron basis set.
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We suggest Sandip Sharma, David Tew, Claudia Filippi, Eric Neuscamman and Emmanuel Fromager as potential referees.
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This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors.
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We look forward to hearing from you.
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\closing{Sincerely, the authors.}
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\end{letter}
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\end{document}
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Cover_Letter/UPS_letterhead.sty
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Cover_Letter/UPS_letterhead.sty
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%ANU etterhead Yves
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%version 1.0 12/06/08
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%need to be improved
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\RequirePackage{graphicx}
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%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%%
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\def\Who {Pierre-Fran\c{c}ois Loos}
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\def\What {Dr}
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\def\Where {Universit\'e Paul Sabatier}
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\def\Address {Laboratoire de Chimie et Physique Quantiques}
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\def\CityZip {Toulouse, France}
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\def\Email {loos@irsamc.ups-tlse.fr}
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\def\TEL {+33 5 61 55 73 39}
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\def\URL {} % NOTE: use $\sim$ for tilde
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\textwidth 6in
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\textheight 9.25in
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\oddsidemargin 0.25in
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\evensidemargin 0.25in
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\topmargin -1.50in
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\longindentation 0.50\textwidth
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\parindent 5ex
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%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\address{
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\includegraphics[height=0.7in]{CNRS_logo.pdf} \hspace*{\fill}\includegraphics[height=0.7in]{UPS_logo.pdf}
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\\
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\hrulefill
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\\
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{\small \What~\Who\hspace*{\fill} Telephone:\ \TEL
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\\
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\Where\hspace*{\fill} Email:\ \Email
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\\
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\Address\hspace*{\fill}
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\\
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\CityZip\hspace*{\fill} \URL}
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}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\signature{\What~\Who}
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\def\opening#1{\ifx\@empty\fromaddress
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\thispagestyle{firstpage}
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\hspace*{\longindendation}\today\par
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\else \thispagestyle{empty}
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{\centering\fromaddress \vspace{5\parskip} \\
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\today\hspace*{\fill}\par}
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\fi
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\vspace{3\parskip}
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{\raggedright \toname \\ \toaddress \par}\vspace{3\parskip}
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\noindent #1\par\raggedright\parindent 5ex\par
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}
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%I do not know what does the macro below
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%\long\def\closing#1{\par\nobreak\vspace{\parskip}
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%\stopbreaks
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%\noindent
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%\ifx\@empty\fromaddress\else
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%\hspace*{\longindentation}\fi
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%\parbox{\indentedwidth}{\raggedright
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%\ignorespaces #1\vskip .65in
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%\ifx\@empty\fromsig
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%\else \fromsig \fi\strut}
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%\vspace*{\fill}
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% \par}
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Cover_Letter/UPS_logo.pdf
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@ -514,7 +514,7 @@ However, these results also clearly evidence that special care has to be taken f
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\begin{squeezetable}
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\begin{table*}
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\caption{
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Vertical absorption energies $\Eabs$ (in eV) of excited states of ammonia, carbon dimer, water and ethylene for various methods and basis sets.
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Vertical absorption energies $\Eabs$ (in eV) of excited states of ammonia, carbon dimer, carbon monoxyde, ethylene and water for various methods and basis sets.
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The TBEs have been extracted from Refs.~\onlinecite{LooSceBloGarCafJac-JCTC-18, LooBogSceCafJac-JCTC-19} on the same geometries.
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See the {\SI} for raw data.}
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\label{tab:Mol}
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@ -561,12 +561,6 @@ However, these results also clearly evidence that special care has to be taken f
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& -0.07 & -0.01 & -0.03
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\\
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\\
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Carbon monoxide & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Pi$ & Val. & 8.48\fnm[1] & 0.09 & 0.01 & 0.02
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& 0.05 & 0.00 &
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& 0.07 & 0.01 &
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& 0.07 & 0.00 &
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\\
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\\
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Carbon dimer & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06\fnm[3] & 0.15 & 0.03 & 0.00
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& 0.02 & -0.02 & -0.02
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& 0.13 & 0.02 & 0.00
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@ -578,35 +572,10 @@ However, these results also clearly evidence that special care has to be taken f
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& 0.11 & 0.02 & 0.00
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\\
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\\
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Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70\fnm[1] & -0.17 & -0.07 & -0.02
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& 0.01 & 0.00 & 0.02
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& -0.02 & -0.01 & 0.00
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& -0.04 & -0.01 & 0.01
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\\
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& $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 9.47\fnm[1] & -0.15 & -0.06 & -0.01
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& 0.03 & 0.01 & 0.03
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& 0.00 & 0.00 & 0.02
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& -0.03 & 0.00 & 0.00
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\\
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& $1\,^{1}A_1 \ra 2\,^{1}A_1$ & Ryd. & 9.97\fnm[1] & -0.03 & 0.02 & 0.06
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& 0.13 & 0.08 & 0.09
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& 0.10 & 0.07 & 0.08
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& 0.09 & 0.07 & 0.03
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 7.33\fnm[1] & -0.19 & -0.08 & -0.03
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& 0.02 & 0.00 & 0.02
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& 0.05 & 0.01 & 0.02
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& 0.00 & 0.00 & 0.04
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 9.30\fnm[1] & -0.16 & -0.06 & -0.01
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& 0.04 & 0.02 & 0.04
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& 0.07 & 0.03 & 0.04
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& 0.03 & 0.03 & 0.04
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}A_1$ & Ryd. & 9.59\fnm[1] & -0.11 & -0.05 & -0.01
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& 0.07 & 0.02 & 0.03
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& 0.09 & 0.03 & 0.03
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& 0.06 & 0.03 & 0.04
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Carbon monoxide & $1\,^{1}\Sigma^+ \ra 1\,^{1}\Pi$ & Val. & 8.48\fnm[1] & 0.09 & 0.01 & 0.02
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& 0.05 & 0.00 &
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& 0.07 & 0.01 &
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& 0.07 & 0.00 &
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\\
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\\
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Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & Ryd. & 7.43\fnm[3] & -0.12 & -0.04 &
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@ -640,6 +609,37 @@ However, these results also clearly evidence that special care has to be taken f
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& 0.05 & 0.04 &
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\\
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\\
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Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70\fnm[1] & -0.17 & -0.07 & -0.02
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& 0.01 & 0.00 & 0.02
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& -0.02 & -0.01 & 0.00
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& -0.04 & -0.01 & 0.01
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\\
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& $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 9.47\fnm[1] & -0.15 & -0.06 & -0.01
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& 0.03 & 0.01 & 0.03
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& 0.00 & 0.00 & 0.02
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& -0.03 & 0.00 & 0.00
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\\
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& $1\,^{1}A_1 \ra 2\,^{1}A_1$ & Ryd. & 9.97\fnm[1] & -0.03 & 0.02 & 0.06
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& 0.13 & 0.08 & 0.09
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& 0.10 & 0.07 & 0.08
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& 0.09 & 0.07 & 0.03
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 7.33\fnm[1] & -0.19 & -0.08 & -0.03
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& 0.02 & 0.00 & 0.02
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& 0.05 & 0.01 & 0.02
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& 0.00 & 0.00 & 0.04
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 9.30\fnm[1] & -0.16 & -0.06 & -0.01
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& 0.04 & 0.02 & 0.04
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& 0.07 & 0.03 & 0.04
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& 0.03 & 0.03 & 0.04
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}A_1$ & Ryd. & 9.59\fnm[1] & -0.11 & -0.05 & -0.01
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& 0.07 & 0.02 & 0.03
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& 0.09 & 0.03 & 0.03
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& 0.06 & 0.03 & 0.04
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\\
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\\
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\end{tabular}
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\end{ruledtabular}
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\fnt[1]{exFCI/AVQZ data corrected with the difference between CC3/d-AV5Z and exFCI/AVQZ values. \cite{LooSceBloGarCafJac-JCTC-18}}
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@ -679,6 +679,15 @@ However, these results also clearly evidence that special care has to be taken f
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To do so, we consider the first singlet excited state of carbon monoxide (vertical excitation energies are reported in Table \ref{tab:Mol}).
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Figure \ref{fig:mu} represent $\rsmu{}{}(\br{})$ for the ground and excited states for the AVDZ, AVTZ and AVQZ basis sets.}
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%%% FIG 3 %%%
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\begin{figure}
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\includegraphics[width=\linewidth]{CO}
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\caption{$\rsmu{}{\Bas}(z)$ along the molecular axis ($z$) for the ground state and first singlet excited state of \ce{CO} for various basis sets $\Bas$.
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The carbon and oxygen nuclei are located at $z=-1.249$ and $z=0.893$ bohr, respectively.}
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\label{fig:CO}
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\end{figure}
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%%% %%% %%%
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%=======================
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\subsection{Doubly-Excited States of the Carbon Dimer}
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\label{sec:C2}
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@ -199,6 +199,15 @@ 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{Carbon monoxyde}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{verbatim}
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C 0.000000 0.000000 -1.249421
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0 0.000000 0.000000 0.892667
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\end{verbatim}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\subsection{Ethylene}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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@ -440,6 +449,17 @@ Here, we report the absolute energetic corrections for each state of each molecu
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& -0.049\,208 & -0.021\,292 & -0.01\,0257
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\\
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\\
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Carbon monoxyde & $1\,^{1}\Sigma^+$
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& & &
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& & &
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& & &
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\\
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& $1\,^{1}\Pi$
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& & &
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& & &
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& & &
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\\
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\\
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Water & $1\,^{1}A_1$
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& -0.058\,765 & -0.024\,014 & -0.011\,990
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& -0.066\,603 & -0.027\,236 & -0.013\,127
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