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

Manuscript/Response_Letter/Response_Letter.tex

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+\documentclass[10pt]{letter}
+\usepackage{UPS_letterhead,xcolor,mhchem,ragged2e,hyperref}
+\newcommand{\alert}[1]{\textcolor{red}{#1}}
+\definecolor{darkgreen}{HTML}{009900}
+
+
+\begin{document}
+
+\begin{letter}%
+{To the Editors of the Journal of Chemical Physics,}
+
+\opening{Dear Editors,}
+
+\justifying
+Please find attached a revised version of the manuscript entitled 
+\begin{quote}
+	\textit{``Accurate full configuration interaction correlation energy estimates for five- and six-membered rings''}.
+\end{quote}
+We thank the reviewers for their constructive comments.
+Our detailed responses to their comments can be found below.
+For convenience, changes are highlighted in red in the revised version of the manuscript. 
+
+We look forward to hearing from you.
+
+\closing{Sincerely, the authors.}
+
+\newpage
+
+%%% REVIEWER 1 %%%
+\noindent \textbf{\large Authors' answer to Reviewer \#1}
+ 
+{This paper reports on full configuration interaction (FCI) energy estimates for five- and six-membered ring molecules in dunning's cc-pVDZ basis set employing the CI using a perturbative selection made iteratively (CIPSI) algorithm. 
+The accuracies of standard single-reference methods including the perturbation (MP2, MP3, MP4, MP5) and coupled-cluster models (CCSD, CCSDT, CCSDTQ, CCSD(T), CC2, CC3, CC4, CCSD, CCSDT, CCSDTQ, CR-CC(2,3)) are further analyzed. 
+I think that the paper is providing important benchmarks, and is publishable in JCP. 
+I have a few comments in the following before publication.}
+\\
+\alert{We thank the reviewer for supporting publication of the present manuscript.
+}
+
+\begin{enumerate}
+
+\item 
+{I suggest the authors to mention the accuracy of the CC hierarchy from the perturbational analysis, namely, the accuracy increase as MP2 $<$ CC2 $<$ MP3 $<$ CCSD $<$ MP4 $<$ CCSD(T) $<$ CC3 $<$ CCSDT $<$ MP5 $<$ CC4 $<$ CCSDTQ. 
+CR-CC(2,3) would be similar to CCSD(T) but I am not sure if it is a size-extensive model.}
+\\
+\alert{
+}
+
+\item 
+{It seems that the results of NO are more linear than those of OO in Fig 3. This contradicts the discussion in the right column of page 7. 
+}
+\\
+\alert{
+} 
+
+\item 
+{It is claimed that the FCI estimates in Table III are likely accurate to less than 1mEh. I think this is too optimistic as some results in the table range by 1-2 mEh with different number of ftting points. I also think the extrapolation distances need to be listed for comparison to the error-bar.
+}
+\\
+\alert{
+} 
+
+\item 
+{Please add consideration to that the conclusion of the paper does not agree with the above-mentioned hierarchy, that is, MP5 is inferior to MP4, and CC3 outperforms CCSDT. I think this is not always the case, but depends on the system, choice of basis set, the error-bar of the FCI estimate, and so on. 
+}
+\\
+\alert{
+} 
+
+\end{enumerate}
+
+%%% REVIEWER 2 %%%
+\noindent \textbf{\large Authors' answer to Reviewer \#2}
+
+{In the present manuscript, Damour, V\'eril, Kossoki, Caffarel, Jacquemin, Scemama, and Loos present high-accuracy estimates of FCI energies for a series of five- and six-membered rings containing C, N, O, and S atoms, as calculated using either CIPSI (with optimized orbitals) or a selection of M{\o}ller-Plesset and coupled cluster methods. The study is carefully designed and rigorously executed (with a discussion of the orbital optimization technique, which is both adequate in length \& scope). My impression is thus overall positive, and the results nicely emphasize how (i) the use of energetically optimized orbitals is generally preferable and (ii) both the standard CC and the CC$n$ hierarchies converge satisfactorily for weakly correlated systems (unlike MP$n$). I will hence recommend publication as is. Congratulations to the authors on a thorough study. 
+}
+\\
+\alert{We thank Reviewer \#2 for these very positive comments.} 
+
+\end{letter}
+\end{document}

Manuscript/Response_Letter/UPS_letterhead.sty

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+%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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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+\oddsidemargin   0.25in
+\evensidemargin  0.25in
+\topmargin       -1.50in
+\longindentation 0.50\textwidth
+\parindent       5ex
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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+\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} \\
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+ \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
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