Response

Manuscript/TOC/TOC.tex

@@ -11,7 +11,7 @@
 \end{tcolorbox}
 \smartdiagramset{
 font=\large,
-text width=5.5cm,
+text width=2in,
 set color list={green!10,green!10}}
 \smartdiagramset{module x sep = 6.2, back arrow disabled = true, uniform arrow color = true, arrow color = white}
 \smartdiagram[flow diagram:horizontal]{

Manuscript/seniority.tex

@@ -2,7 +2,7 @@
 \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts,siunitx}
 \usepackage[version=4]{mhchem}
 %\usepackage{natbib}
-%\bibliographystyle{achemso}
+\bibliographystyle{achemso}
 
 \newcommand{\ie}{\textit{i.e.}}
 \newcommand{\eg}{\textit{e.g.}}
@@ -54,6 +54,7 @@
 
 % Abstract
 \begin{abstract}
+{\bf Abstract:} 
 We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), 
 where the excitation degree (with respect to a given reference determinant) and the seniority number (\ie, the number of unpaired electrons) are combined in a single hierarchy parameter.
 The key appealing feature of hCI is that each hierarchy level accounts for all classes of determinants whose number share the same scaling with system size.
@@ -64,7 +65,7 @@ The exception is orbital-optimized CI with single excitations, a minimally corre
 at a very modest computational cost.
 \bigskip
 \begin{center}
-        \boxed{\includegraphics[width=0.4\linewidth]{TOC}}
+        \boxed{\includegraphics[keepaspectratio,width=2in]{TOC}}
 \end{center}
 \bigskip
 \end{abstract}
@@ -102,6 +103,8 @@ In addition, sCI0 is size-consistent, a property that is not shared by higher or
 However, already at the sCI0 level, $\Ndet$ scales exponentially with $\Nbas$, since excitations of all degrees are included.
 Therefore, despite the encouraging successes of seniority-based CI methods, their unfavorable computational scaling restricts applications to very small systems. \cite{Shepherd_2016}
 Besides CI, other methods that exploit the concept of seniority number have been pursued. \cite{Limacher_2013,Limacher_2014,Tecmer_2014,Boguslawski_2014a,Boguslawski_2015,Boguslawski_2014b,Boguslawski_2014c,Johnson_2017,Fecteau_2020,Johnson_2020,Henderson_2014,Stein_2014,Henderson_2015,Chen_2015,Bytautas_2018,Johnson_2022,Fecteau_2022}
+\textcolor{red}{In particular, coupled cluster restricted to paired double excitations, which is the same as the antisymmetric product of 1-reference orbital geminals, 
+provides very similar energies as DOCI, and at a very favourable polynomial cost.}
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %\section{Hierarchy configuration interaction}
@@ -141,8 +144,8 @@ The first one is physical.
 We know that the lower degrees of excitations and lower seniority sectors, when looked at individually, often carry the most important contribution to the FCI expansion.
 By combining $e$ and $s$ as is Eq.~\eqref{eq:h}, we ensure that both directions in the excitation-seniority map (see Fig.~\ref{fig:allCI}) are contemplated.
 Rather than filling the map top-bottom (as in excitation-based CI) or left-right (as in seniority-based CI), the hCI methods fills it diagonally.
-In this sense, we hope to recover dynamic correlation by moving right in the map (increasing the excitation degree while keeping a low seniority number),
+In this sense, we hope to recover dynamic correlation by moving right in the map (increasing the \textcolor{red}{seniority number} while keeping a low \textcolor{red}{excitation degree}),
-at the same time as static correlation, by moving down (increasing the seniority number while keeping a low excitation degree).
+at the same time as static correlation, by moving down (increasing the \textcolor{red}{excitation degree} while keeping a low \textcolor{red}{seniority number}).
  
 The second justification is computational.
 In the hCI class of methods, each level of theory accommodates additional determinants from different excitation-seniority sectors (each block of same color tone in Fig.~\ref{fig:allCI}).

Response_Letter/Response_Letter.tex

@@ -0,0 +1,46 @@
+\documentclass[10pt]{letter}
+\usepackage{UPS_letterhead,xcolor,mhchem,ragged2e,hyperref}
+\usepackage{physics}
+\newcommand{\alert}[1]{\textcolor{red}{#1}}
+\definecolor{darkgreen}{HTML}{009900}
+
+
+\begin{document}
+
+\begin{letter}%
+{To the Editors of the The Journal of Physical Chemistry Letters,}
+
+\opening{Dear Editors,}
+
+\justifying
+Please find attached a revised version of the manuscript entitled 
+\textit{``Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree''}.
+We thank the reviewer for the positive appreciation of our work and the suggestion, which we agree to be pertinent.
+Our detailed response 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 manuscript is very well presented and pleasant to read. The figures and the extensive supporting information are very much appreciated.
+
+Strongly correlated electronic systems are difficult to treat in a Slater determinant basis. At equilibrium, ``excitation-based'' CI converges quickly, while at dissociation, (oo-) seniority based CI is better. The authors present a way to combine these ideas in a single hierarchy to try to get the advantages of both, and they do: hCI is better at dissociation than excitation CI, and better at equilibrium than seniority CI. Viewed as CI methods, I agree entirely that hCI is superior as it is much cheaper than seniority CI and scales similar to excitation CI.
+
+I strongly recommend publication with one minor caveat:
+- The authors cite refs 14-30 which show that seniority zero CI is essentially the same as a mean-field of seniority zero pairs, which has $\order*{N^4}$ cost. I feel this point is rather important as oo-seniority zero CI is itself intractable, and the authors could modify the statement citing refs 14-30.
+
+The presentation is professional. I have a lot of respect for this group, and I will cite this paper at the next opportunity.
+
+\alert{We thank the reviewer for the supportive comments.}
+
+\alert{Concerning the point raised, we have included a sentence on page 1, which reads ``In particular, coupled cluster restricted to paired double excitations, which is the same as the antisymmetric product of 1-reference orbital geminals, provides very similar energies as DOCI, and at a very favourable polynomial cost''.}
+
+\end{letter}
+\end{document}

Response_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}