Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/QUESTDB

Cover_Letter/CoverLetter.tex

@@ -0,0 +1,33 @@
+\documentclass[10pt]{letter}
+\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e,url}
+\newcommand{\alert}[1]{\textcolor{red}{#1}}
+\definecolor{darkgreen}{HTML}{009900}
+
+
+\begin{document}
+
+\begin{letter}%
+{To the Editors of WIREs Comput. Mol. Sci.}
+
+\opening{Dear Cl\'emence,}
+
+\justifying
+Please find enclosed our manuscript entitled \textit{``QUESTDB: a database of highly-accurate excitation energies for the electronic structure community''}, which we would like you to consider as an Advanced Review in \textit{WIREs Comput. Mol. Sci.}.
+
+The present review summarises and extends our effort to build a comprehensive database of highly-accurate vertical excitation energies for small- and medium-sized molecules that we have named the QUEST database.
+In order to gather the huge amount of data produced during the QUEST project, we have specifically created for the present article a brand new website [\url{https://lcpq.github.io/QUESTDB_ website}] where one can easily test and compare various theoretical methods.
+We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods.
+
+We look forward to hearing from you.
+
+\closing{Sincerely, the authors.}
+
+
+\end{letter}
+\end{document}
+
+
+
+
+
+

Cover_Letter/UPS_letterhead.sty

@@ -0,0 +1,70 @@
+%ANU etterhead Yves
+%version 1.0	12/06/08
+%need to be improved
+
+
+\RequirePackage{graphicx}
+
+%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%%
+\def\Who     {Pierre-Fran\c{c}ois Loos}
+\def\What    {Dr}
+\def\Where   {Universit\'e Paul Sabatier}
+\def\Address {Laboratoire de Chimie et Physique Quantiques}
+\def\CityZip {Toulouse, France}
+\def\Email   {loos@irsamc.ups-tlse.fr}
+\def\TEL     {+33 5 61 55 73 39}
+\def\URL     {} % NOTE: use $\sim$ for tilde
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\textwidth       6in
+\textheight      9.25in
+\oddsidemargin   0.25in
+\evensidemargin  0.25in
+\topmargin       -1.50in
+\longindentation 0.50\textwidth
+\parindent       5ex
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+\address{
+    \includegraphics[height=0.7in]{CNRS_logo.pdf}     \hspace*{\fill}\includegraphics[height=0.7in]{UPS_logo.pdf}
+	\\
+	\hrulefill
+	\\
+	{\small \What~\Who\hspace*{\fill} Telephone:\ \TEL
+	\\
+	\Where\hspace*{\fill}  Email:\ \Email
+	\\
+	\Address\hspace*{\fill}
+	\\
+	\CityZip\hspace*{\fill} \URL}
+	 }
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\signature{\What~\Who}
+
+\def\opening#1{\ifx\@empty\fromaddress
+ \thispagestyle{firstpage}
+ \hspace*{\longindendation}\today\par
+ \else \thispagestyle{empty}
+ {\centering\fromaddress \vspace{5\parskip} \\
+\today\hspace*{\fill}\par}
+ \fi
+ \vspace{3\parskip}
+ {\raggedright \toname \\ \toaddress \par}\vspace{3\parskip}
+ \noindent #1\par\raggedright\parindent 5ex\par
+ }
+
+%I do not know what does the macro below
+
+%\long\def\closing#1{\par\nobreak\vspace{\parskip}
+ %\stopbreaks
+ %\noindent
+ %\ifx\@empty\fromaddress\else
+ %\hspace*{\longindentation}\fi
+ %\parbox{\indentedwidth}{\raggedright
+ %\ignorespaces #1\vskip .65in
+ %\ifx\@empty\fromsig
+ %\else \fromsig \fi\strut}
+ %\vspace*{\fill}
+% \par}

Manuscript/QUEST_WIREs.tex

@@ -302,8 +302,7 @@ the accuracy of the excitation energy estimates strongly depends on our ability
 Here, we greatly enhance the compensation of errors by making use of
 our selection procedure ensuring that the rPT2 values of both states
 match as well as possible (a trick known as PT2 matching
-\cite{Dash_2018,Dash_2019}), i.e. $E_{\text{rPT2}} =
+\cite{Dash_2018,Dash_2019}), i.e. $E_{\text{rPT2}}^{(0)} \approx E_{\text{rPT2}}^{(m)}$, and
-E_{\text{rPT2}}^{(0)} \approx E_{\text{rPT2}}^{(m)}$, and
 by using a common set of state-averaged natural orbitals with equal weights for the ground and excited states.
 %This last feature tends to make the values of $\alpha^{(0)}$ and $\alpha^{(m)}$ very close to each other, such that the error on the energy difference is decreased.
 
@@ -313,18 +312,14 @@ Using Eq.~\eqref{eqx} the estimated error on the CIPSI energy is calculated as
   = \qty(E_\text{var}^{(m)}+E_{\text{rPT2}}^{(m)}) - E_{\text{FCI}}^{(m)}
   = \qty(1-\alpha^{(m)}) E_{\text{rPT2}}^{(m)}
 \end{equation}
-and thus the extrapolated excitation energy associated with the $m$th
+and thus the extrapolated excitation energy associated with the $m$th excited state is given by
-state is given by
 \begin{equation}
  \Delta E_{\text{FCI}}^{(m)}
  = \qty[ E_\text{var}^{(m)} + E_{\text{rPT2}}^{(m)} + \qty(\alpha^{(m)}-1) E_{\text{rPT2}}^{(m)} ]
  - \qty[ E_\text{var}^{(0)} + E_{\text{rPT2}}^{(0)} + \qty(\alpha^{(0)}-1) E_{\text{rPT2}}^{(0)} ].
 \end{equation}
 The slopes $\alpha^{(m)}$ and $\alpha^{(0)}$ deviating only slightly from the unity, the error in
-$\Delta E_{\text{FCI}}^{(m)}$ can be expressed at leading order as $\qty(\alpha^{(m)}-\alpha^{(0)}) {\bar E}_{\text{rPT2}} + O\qty[{{\bar E}_{\text{rPT2}}^2}]$, where
+$\Delta E_{\text{FCI}}^{(m)}$ can be expressed at leading order as $\qty(\alpha^{(m)}-\alpha^{(0)}) {\bar E}_{\text{rPT2}} + \mathcal{O}\qty[{{\bar E}_{\text{rPT2}}^2}]$, where ${\bar E}_{\text{rPT2}}=\qty(E_{\text{rPT2}}^{(m)} +E_{\text{rPT2}}^{(0)})/2$ is the averaged second-order correction.
-${\bar E}_{\text{rPT2}}$ is the averaged second-order correction,
-${\bar E}_{\text{rPT2}}=\qty(E_{\text{rPT2}}^{(m)}
-+E_{\text{rPT2}}^{(0)})/2$.
 
 In the ideal case where one is able to fully correlate the CIPSI calculations associated with the ground and excited states, the fluctuations of
 $\Delta E_\text{CIPSI}^{(m)}(n)$ as a function of the iteration number $n$ would completely vanish and the exact excitation energy would be obtained from the first CIPSI iterations.