305 lines
12 KiB
TeX
305 lines
12 KiB
TeX
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% A template for Wiley article submissions.
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% Developed by Overleaf.
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%
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% Please note that whilst this template provides a
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% preview of the typeset manuscript for submission, it
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% will not necessarily be the final publication layout.
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%
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% Usage notes:
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% The "blind" option will make anonymous all author, affiliation, correspondence and funding information.
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% Use "num-refs" option for numerical citation and references style.
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% Use "alpha-refs" option for author-year citation and references style.
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\documentclass[num-refs]{wiley-article}
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% \documentclass[blind,alpha-refs]{wiley-article}
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% Add additional packages here if required
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\usepackage{siunitx}
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% macros
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\newcommand{\ra}{\rightarrow}
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\newcommand{\pis}{\pi^*}
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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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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{\QP}{\textsc{quantum package}}
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% Update article type if known
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\papertype{Review Article}
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% Include section in journal if known, otherwise delete
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\paperfield{Journal Section}
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\title{QUESTDB: a database of highly-accurate excitation energies for the electronic structure community}
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% List abbreviations here, if any. Please note that it is preferred that abbreviations be defined at the first instance they appear in the text, rather than creating an abbreviations list.
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\abbrevs{ABC, a black cat; DEF, doesn't ever fret; GHI, goes home immediately.}
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% Include full author names and degrees, when required by the journal.
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% Use the \authfn to add symbols for additional footnotes and present addresses, if any. Usually start with 1 for notes about author contributions; then continuing with 2 etc if any author has a different present address.
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\author[1]{Mickael V\'eril}
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\author[1]{Anthony Scemama}
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\author[2]{Filippo Lipparini}
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\author[1]{Martial Boggio-Pasqua}
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\author[1]{Pierre-Fran\c{c}ois Loos}
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\author[3]{Denis Jacquemin}
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%\contrib[\authfn{1}]{Equally contributing authors.}
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% Include full affiliation details for all authors
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\affil[1]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
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\affil[2]{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
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\affil[3]{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
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\corraddress{Pierre-Fran\c{c}ois Loos, Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
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\corremail{loos@irsamc-ups-tlse.fr}
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%\presentadd[\authfn{2}]{Department, Institution, City, State or Province, Postal Code, Country}
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\fundinginfo{European Research Council (ERC), European Union's Horizon 2020 research and innovation programme, Grant agreement No.~863481}
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% Include the name of the author that should appear in the running header
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\runningauthor{V\'eril et al.}
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\begin{document}
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\maketitle
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\begin{abstract}
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This is the abstract.
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% Please include a maximum of seven keywords
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\keywords{Excited states, full configuration interaction, excitation energies}
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\end{abstract}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Introduction}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Excited states are important \citep{Loos_2020a}.
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\begin{figure}[bt]
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\centering
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\includegraphics[width=0.5\linewidth]{example-image-rectangle}
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\caption{This is the caption.}
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\end{figure}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Computational tools}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%=======================
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\subsection{Geometries}
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%=======================
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%=======================
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\subsection{Basis sets}
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%=======================
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%==================================
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\subsection{Computational methods}
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%==================================
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%------------------------------------------------
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\subsubsection{Reference computational methods}
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%------------------------------------------------
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%------------------------------------------------
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\subsubsection{Benchmarked computational methods}
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%------------------------------------------------
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{The QUEST database}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%=======================
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\subsection{Overview}
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%=======================
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%=======================
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\subsection{QUEST\#1}
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%=======================
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%=======================
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\subsection{QUEST\#2}
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%=======================
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%=======================
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\subsection{QUEST\#3}
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%=======================
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%=======================
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\subsection{QUEST\#4}
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%=======================
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%=======================
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\subsection{QUEST\#5}
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%=======================
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%--------------------------------------
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\subsubsection{Toward larger molecules}
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%--------------------------------------
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\begin{table}[bt]
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\centering
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\caption{Singlet and triplet excitation energies of various molecules obtained at the CC3, CCSDT, NEVPT2, and FCI levels of theory.}
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\begin{threeparttable}
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\begin{tabular}{lccrrr}
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\headrow
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\thead{Molecule} & \thead{Transition} & \thead{CC3} & \thead{CCSDT} & \thead{NEVPT2} & \thead{FCI}\\
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Aza-naphthalene & & & & & \\
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Benzoquinone & & & & & \\
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Cyclopentadienone & & & & & \\
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Cyclopentadienethione & & & & & \\
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Hexatriene & & & & & \\
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Maleimide & & & & & \\
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Naphthalene & & & & & \\
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Nitroxyl & & & & & \\
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Streptocyanine-C3 & & & & & \\
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Streptocyanine-C5 & & & & & \\
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Thioacrolein & & & & & \\
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%\hiderowcolors
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\hline % Please only put a hline at the end of the table
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\end{tabular}
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%\begin{tablenotes}
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%\item JKL, just keep laughing; MN, merry noise.
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%\end{tablenotes}
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\end{threeparttable}
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\end{table}
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%-----------------------------------------------------------------------
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\subsubsection{FCI excitation energies for five- and six-membered rings}
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%-----------------------------------------------------------------------
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\begin{table}[bt]
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\centering
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\caption{Singlet and triplet excitation energies obtained at the CC3, CCSDT, and FCI levels of theory with the 6-31+G* basis set for various five- and six-membered rings.}
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\begin{threeparttable}
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\begin{tabular}{lccrr}
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\headrow
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\thead{Molecule} & \thead{Transition} & \thead{CC3} & \thead{CCSDT} & \thead{FCI}\\
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\mc{5}{c}{Five-membered rings} \\
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Cyclopentadiene & $^1 B_2 (\pi \ra \pis)$ & 5.79 & 5.80 & 5.797(15) \\
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& $^3 B_2 (\pi \ra \pis)$ & 3.33 & 3.33 & 3.321(35) \\
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Furan & $^1A_2(\pi \ra 3s)$ & 6.26 & 6.28 & 6.310(46) \\
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& $^3B_2(\pi \ra \pis)$ & 4.28 & 4.28 & 4.262(39) \\
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Imidazole & $^1A''(\pi \ra 3s)$ & 5.77 & 5.77 & 5.777(48) \\
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& $^3A'(\pi \ra \pis)$ & 4.83 & 4.81 & 4.823(74) \\
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Pyrrole & $^1A_2(\pi \ra 3s)$ & 5.25 & 5.25 & 5.225(68) \\
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& $^3B_2(\pi \ra \pis)$ & 4.59 & 4.58 & 4.540(68) \\
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Thiophene & $^1A_1(\pi \ra \pis)$ & 5.79 & 5.77 & 5.748(79) \\
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& $^3B_2(\pi \ra \pis)$ & 3.95 & 3.94 & 3.980(13) \\
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\mc{5}{c}{Six-membered rings} \\
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Benzene & $^1B_{2u}(\pi \ra \pis)$ & 5.13 & 5.10 & 5.063(86) \\
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& $^3B_{1u}(\pi \ra \pis)$ & 4.18 & 4.16 & 4.276(57) \\
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Cyclopentadienone & $^1A_2(n \ra \pis)$ & 3.03 & 3.03 & 3.084(17) \\
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& $^3B_2(\pi \ra \pis)$ & 2.30 & 2.32 & 2.369(47) \\
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Pyrazine & $^1B_{3u}(n \ra \pis)$ & 4.28 & 4.28 & 4.259(91) \\
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& $^3B_{3u}(n \ra \pis)$ & 3.68 & 3.68 & 3.697(30) \\
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Pyridine & $^1B_1(n \ra \pis)$ & 5.12 & 5.10 & 5.153(118) \\
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& $^3A_1(\pi \ra \pis)$ & 4.33 & 4.31 & 4.263(278) \\
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Tetrazine & $^1B_{3u}(n \ra \pis)$ & 2.53 & 2.54 & 2.563(50) \\
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& $^3B_{3u}(n \ra \pis)$ & 1.87 & 1.88 & 1.914(32) \\
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Triazine & $^1A_1''(n \ra \pis)$ & 4.85 & 4.84 & 4.769(132) \\
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& $^3A_2''(n \ra \pis)$ & 4.40 & 4.40 & 4.448(389) \\
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%\hiderowcolors
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\hline % Please only put a hline at the end of the table
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\end{tabular}
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%\begin{tablenotes}
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%\item JKL, just keep laughing; MN, merry noise.
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%\end{tablenotes}
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\end{threeparttable}
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\end{table}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Theoretical best estimates}
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\section{Benchmarks}
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\section{The QUESTDB website}
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\section*{Acknowledgements}
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PFL and AS thank the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481) for financial support.
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Funding from the \textit{``Centre National de la Recherche Scientifique''} is also acknowledged.
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DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section*{Conflict of interest}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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The authors have declared no conflicts of interest for this article.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\bibliography{QUESTDB}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\newpage
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[example-image-1x1]{M.~V\'eril}
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Please check with the journal's author guidelines whether author biographies are required. They are usually only included for review-type articles, and typically require photos and brief biographies (up to 75 words) for each author.
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\bigskip
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\bigskip
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[AScemama]{A.~Scemama}
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received his Ph.D.~in Computational and Theoretical Chemistry from the Universit\'e Pierre et Marie Curie (Paris, France) in 2004.
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He then moved to the Netherlands for a one-year postdoctoral stay in the group of Claudia Filippi, and came back in France for another year in the group of Eric Canc\`es.
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In 2006, he obtained a Research Engineer position from the \textit{``Centre National de la Recherche Scientifique (CNRS)} at the \textit{Laboratoire de Chimie et Physique Quantiques} in Toulouse (France) to work on computational methods and high-performance computing for quantum chemistry. He was awarded the Crystal medal of the CNRS in 2019.
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[example-image-1x1]{F.~Filippo}
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Please check with the journal's author guidelines whether author biographies are required. They are usually only included for review-type articles, and typically require photos and brief biographies (up to 75 words) for each author.
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\bigskip
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\bigskip
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{biography}[example-image-1x1]{M.~Boggio-Pasqua}
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Please check with the journal's author guidelines whether author biographies are required. They are usually only included for review-type articles, and typically require photos and brief biographies (up to 75 words) for each author.
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\bigskip
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\bigskip
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\end{biography}
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\begin{biography}[DJacquemin]{D.~Jacquemin}
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received his PhD in Chemistry from the University of Namur in 1998, before moving to the University of Florida for his postdoctoral stay. He is currently full Professor at the University of Nantes (France).
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His research is focused on modeling electronically excited-state processes in organic and inorganic dyes as well as photochromes using a large panel of \emph{ab initio} approaches. His group collaborates with many experimental and theoretical groups.
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He is the author of more than 500 scientific papers. He has been ERC grantee (2011--2016), member of Institut Universitaire de France (2012--2017) and received the WATOC's Dirac Medal (2014).
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\end{biography}
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\begin{biography}[PFLoos]{P.-F.~Loos}
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received his his Ph.D.~in Computational and Theoretical Chemistry from the Universit\'e Henri Poincar\'e (Nancy, France) in 2008.
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From 2009 to 2013, He was undertaking postdoctoral research with Peter M.W.~Gill at the Australian National University (ANU).
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From 2013 to 2017, he was a \textit{``Discovery Early Career Researcher Award''} recipient and, then, a senior lecturer at the ANU.
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Since 2017, he holds a researcher position from the \textit{``Centre National de la Recherche Scientifique (CNRS)} at the \textit{Laboratoire de Chimie et Physique Quantiques} in Toulouse (France), and was awarded, in 2019, an ERC consolidator grant for the development of new excited-state methodologies.
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\end{biography}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\newpage
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\graphicalabstract{example-image-1x1}{Please check the journal's author guildines for whether a graphical abstract, key points, new findings, or other items are required for display in the Table of Contents.}
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\end{document}
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