Cover Letter

BSE-PES.tex

@@ -534,7 +534,7 @@ The error (in \%) compared to the reference CC3 values are reported in square br
 	CC2				&	1.391[$-0.78\%$]	&	2.989[$-0.99\%$]	&	2.982[$+0.64\%$]	&	2.396[$-0.29\%$]	&	2.106[$+1.49\%$]	&	2.156[$+0.94\%$]	&	2.393[$+0.13\%$]	&	2.665[$+0.08\%$]	\\
 	MP2				&	1.391[$-0.78\%$]	&	3.008[$-0.36\%$]	&	2.970[$+0.24\%$]	&	2.395[$-0.33\%$]	&	2.091[$+0.77\%$]	&	2.137[$+0.05\%$]	&	2.382[$-0.33\%$]	&	2.634[$-1.09\%$]	\\
 	BSE@{\GOWO}@HF	&	1.399[$-0.21\%$]	&	3.017[$-0.07\%$]	&	(2.974)[$+0.37\%$]	&	\gb{(2.408)}		&	2.065[$-0.48\%$]	&	2.134[$-0.09\%$]	&	\gb{(2.383)}		&	(2.640)[$-0.86\%$]	\\
-	RPA@{\GOWO}@HF	&	1.382[$-1.43\%$]	&	2.997[$-0.73\%$]	&	(2.965)[$+0.07\%$]	&	\gb{(2.389)}		&	2.043[$-1.54\%$]	&	2.132[$-0.19\%$]	&	\gb{(2.367)}		&	(2.571)[$-3.45\%$]	\\
+	RPA@{\GOWO}@HF	&	1.382[$-1.43\%$]	&	2.997[$-0.73\%$]	&	(2.965)[$+0.07\%$]	&	\gb{(2.389)}		&	2.043[$-1.54\%$]	&	2.132[$-0.19\%$]	&	2.367[$-0.96\%$]		&	(2.571)[$-3.45\%$]	\\
 	RPAx@HF			&	1.394[$-0.57\%$]	&	3.011[$-0.26\%$]	&	2.944[$-0.64\%$]	&	2.391[$-0.50\%$]	&	2.041[$-1.64\%$]	&	2.104[$-1.50\%$]	&	2.366[$-1.00\%$]		&	2.565[$-3.68\%$]			\\
 	RPA@HF			&	1.386[$-1.14\%$]	&	2.994[$-0.83\%$]	&	2.946[$-0.57\%$]	&	2.382[$-0.87\%$]	&	2.042[$-1.59\%$]	&	2.103[$-1.54\%$]	&	2.364[$-1.09\%$]		&	2.573[$-3.38\%$]		\\
 \\
@@ -548,7 +548,7 @@ The error (in \%) compared to the reference CC3 values are reported in square br
 	CC2				&	33.259[$-17.64\%$]	&	57.289[$-18.13\%$]	&	376.712[$-1.82\%$]	&	356.909[$-6.61\%$]	&	488.017[$-1.29\%$]	&	465.492[$-2.53\%$]	&	427.285[$-4.51\%$]	&	654.878[$-2.09\%$]	\\
 	MP2				&	33.164[$-17.87\%$]	&	57.930[$-17.21\%$]	&	372.997[$-2.79\%$]	&	355.652[$-6.94\%$]	&	477.951[$-3.33\%$]	&	455.020[$-4.72\%$]	&	421.600[$-5.78\%$]	&	644.349[$-3.67\%$]	\\
 	BSE@{\GOWO}@HF	&	46.498[$+15.15\%$]	&	78.075[$+11.58\%$]	&	388.907[$+1.36\%$]	&	xxx.xxx[$+0.00\%$]	&	499.145[$+0.96\%$]	&	481.151[$+0.75\%$]	&	xxx.xxx[$+0.00\%$]	&	675.701[$+1.02\%$]	\\
-	RPA@{\GOWO}@HF	&	57.567[$+42.56\%$]	&	101.092[$+44.47\%$]	&	473.053[$+23.29\%$]	&	xxx.xxx[$+0.00\%$]	&	580.318[$+17.38\%$]	&	566.536[$+18.63\%$]	&	xxx.xxx[$+0.00\%$]	&	794.324[$+18.76\%$]	\\
+	RPA@{\GOWO}@HF	&	57.567[$+42.56\%$]	&	101.092[$+44.47\%$]	&	473.053[$+23.29\%$]	&	xxx.xxx[$+0.00\%$]	&	580.318[$+17.38\%$]	&	566.536[$+18.63\%$]	&	545.543[$+21.92\%$]	&	794.324[$+18.76\%$]	\\
 	RPAx@HF			&	37.886[$-6.18\%$]	&	65.203[$-6.82\%$]	&	343.604[$-10.45\%$]	&	344.249[$-9.93\%$]	&	427.170[$-13.60\%$]	&	416.315[$-12.83\%$]	&	399.060[$-10.82\%$]	&	586.090[$-12.38\%$]	\\
 	RPA@HF			&	57.332[$+41.98\%$]	&	100.164[$+43.15\%$]	&	465.905[$+21.43\%$]	&	442.675[$+15.83\%$]	&	569.384[$+15.17\%$]	&	555.857[$+16.39\%$]	&	537.685[$+20.16\%$]	&	781.323[$+16.81\%$]	\\
 	\end{tabular}

Cover_Letter/CoverLetter.tex

@@ -0,0 +1,49 @@
+\documentclass[10pt]{letter}
+\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e}
+\newcommand{\alert}[1]{\textcolor{red}{#1}}
+\definecolor{darkgreen}{HTML}{009900}
+
+
+\begin{document}
+
+\begin{letter}%
+{To the Editors of the Journal of Physical Chemistry Letters}
+
+\opening{Dear Editors,}
+
+\justifying
+Please find enclosed our manuscript entitled
+\begin{quote}
+\textit{``Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies''}, 
+\end{quote}
+which we would like you to consider as a Letter in the \textit{Journal of Physical Chemistry Letters}.
+This contribution fits nicely in the section \textit{``Spectroscopy and Photochemistry; General theory''}. 
+This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors.
+
+In the past few years, the Bethe-Salpeter formalism has demonstrated to be a valuable and cost-effective alternative to TD-DFT to compute excitation energies.
+It has gained significant momentum, not only in Physics, but also within the Chemistry community, and is now available in several popular quantum chemistry software packages.
+It is now a genuine multidisciplinary methodology that can be applied to materials as well as molecular systems.
+Although less popular to date, the Bethe-Salpeter formalism can also be applied to compute ground-state energies via the adiabatic-connection fluctuation dissipation formalism.
+
+The present Letter provides, what we believe, are two important messages.
+On the one hand, we show that Bethe-Salpeter can provide extremely accurate total energies and equilibrium bond distances.
+We have illustrated this for 8 diatomic molecules for which we have also computed reference ground-state data using increasingly accurate coupled cluster methods.
+For the larger systems considered here, we observe that Bethe-Salpeter recovers 99\% of the CC3 correlation energy and yields outstanding equilibrium bond lengths.  
+It should be stressed that such a success cannot be not reached with popular quantum chemistry methods such as MP2, CC2 or CCSD, and was never shown before.
+On the other hand, we have also observed that, in some cases, unphysical irregularities on the ground-state potential energy surfaces due to the appearance of a satellite resonance with a weight similar to that of the GW quasiparticle peak. 
+
+Because of the large impact of our work, we expect it to be of interest to a wide audience within the chemistry community and beyond.
+We suggest Julien Toulouse, Patrick Rinke, Michael van Setten, Timothy Berkelbach, Fabien Bruneval, Wim Klopper, Trygve Helgaker, Pina Romaniello, and Lucia Reining as potential referees.
+We look forward to hearing from you soon.
+
+\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}

SI/BSE-PES-SI.tex

@@ -211,7 +211,7 @@ When irregularities appear in the PES, the values are reported in parenthesis an
 					&	cc-pVQZ		&\rb{1.399}	&\rb{3.017}		&\rb{(2.974)}	&\gb{2.408}		&\rb{2.065}		&\rb{2.134}		&\gb{2.383}		&\rb{(2.640)}\\
 	RPA@{\GOWO}@HF	&	cc-pVDZ		&	1.426	&	3.019		&	2.994		&	2.436		&	2.083		&	2.144		&	2.403		&	(2.629)	\\
 					&	cc-pVTZ		&	1.388	&	2.988		&	(2.965)		&	2.408		&	2.055		&	2.114		&	(2.370)		&	(2.584)	\\
-					&	cc-pVQZ		&	1.382	&	2.997		&	(2.965)		&\gb{2.389}		&	2.043		&	2.132		&\gb{2.367}		&	(2.571)	\\
+					&	cc-pVQZ		&	1.382	&	2.997		&	(2.965)		&\gb{2.389}		&	2.043		&	2.132		&	2.367		&	(2.571)	\\
 	RPAx@HF			&	cc-pVDZ		&	1.428	&	3.040		&	2.998		&	2.424		&	2.077		&	2.130		&	2.417		&	2.611	\\
 					&	cc-pVTZ		&	1.395	&	3.003		&	2.943		&	2.400		&	2.046		&	2.110		&	2.368		&	2.568	\\
 					&	cc-pVQZ		&	1.394	&	3.011		&	2.944		&	2.391		&	2.041		&	2.104		&	2.366		&	2.565	\\