small changes

Manuscript/G2-srDFT.tex

@@ -107,30 +107,35 @@
 \newcommand{\De}{D_\text{e}}
 
 \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
-\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France}
+\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Sorbonne Universit\'e, CNRS, Paris, France}
+\newcommand{\ISCD}{Institut des Sciences du Calcul et des Donn\'ees, Sorbonne Universit\'e, Paris, France}
+
 
 \begin{document}	
 
-\title{A Density-Based Basis Set Correction For Wave Function Theory}
+\title{A Density-Based Basis-Set Correction For Wave-Function Theory}
 
 \author{Bath\'elemy Pradines}
-\affiliation{\LCPQ}
+\affiliation{\LCT}
+\affiliation{\ISCD}
 \author{Anthony Scemama}
 \affiliation{\LCPQ}
 \author{Julien Toulouse}
+\email{toulouse@lct.jussieu.fr}
 \affiliation{\LCT}
 \author{Pierre-Fran\c{c}ois Loos}
-\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
+\email{loos@irsamc.ups-tlse.fr}
 \affiliation{\LCPQ}
 \author{Emmanuel Giner}
+\email{emmanuel.giner@lct.jussieu.fr}
 \affiliation{\LCT}
 
 \begin{abstract}
-We report a universal density-based basis set incompleteness correction that can be applied to any wave function method while keeping the correct limit when reaching the complete basis set (CBS).
-The present correction relies on short-range correlation functionals (with multi-determinant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis set incompleteness error.
-Contrary to conventional RS-DFT schemes which require an \textit{ad hoc} range-separated \textit{parameter} $\mu$, the key ingredient here is a range-separated \textit{function} $\mu(\bf{r})$ which automatically adapts to the basis set to represent the non homogeneity of the incompleteness in real space. 
-As illustrative examples, we show how this density-based correction allows to obtain CCSD(T) atomization energies near the CBS limit for the G2 set of molecules with compact Gaussian basis sets. 
-For example, CCSD(T)+LDA/cc-pVTZ and CCSD(T)+PBE/cc-pVTZ return mean absolute deviations of \titou{X.XX} and \titou{X.XX} kcal/mol, respectively, compared to CBS atomization energies.
+We report a universal density-based basis-set incompleteness correction that can be applied to any wave-function method while keeping the correct limit when reaching the complete basis set (CBS).
+The present correction relies on a short-range correlation density functional (with multi-determinant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis-set incompleteness error.
+Contrary to conventional RS-DFT schemes which require an \textit{ad hoc} range-separation \textit{parameter} $\mu$, the key ingredient here is a range-separation \textit{function} $\mu(\bf{r})$ which automatically adapts to the basis-set and accounts for the non-homogeneity of the incompleteness error in real space. 
+As illustrative examples, we show how this density-based correction allows us to obtain CCSD(T) atomization energies near the CBS limit for the G2-1 set of molecules with compact Gaussian basis sets. 
+For example, our basis-set corrected CCSD(T)+LDA/cc-pVTZ and CCSD(T)+PBE/cc-pVTZ methods return mean absolute deviations of \titou{X.XX} and \titou{X.XX} kcal/mol, respectively, compared to CBS atomization energies.
 \end{abstract}
 
 \maketitle
@@ -142,11 +147,11 @@ Contemporary quantum chemistry has developed in two directions --- wave function
 Although both spring from the same Schr\"odinger equation, each of these philosophies has its own advantages and shortcomings.
 
 WFT is attractive as it exists a well-defined path for systematic improvement and powerful tools, such as perturbation theory, to guide the development of new attractive WFT models.
-The coupled cluster (CC) family of methods are a typical example of the WFT philosophy for the description of weakly correlated systems and is well regarded as the gold standard of quantum chemistry. 
-By increasing the excitation degree of the CC expansion, one can systematically converge, for a given basis set, to the exact, full configuration interaction (FCI) limit, although the computational cost associated with such improvement is usually pricey.
+The coupled-cluster (CC) family of methods are a typical example of the WFT philosophy for the description of weakly correlated systems and is well regarded as the gold standard of quantum chemistry. 
+By increasing the excitation degree of the CC expansion, one can systematically converge, for a given basis set, to the exact, full configuration-interaction (FCI) limit, although the computational cost associated with such improvement is usually pricey.
 One of the most fundamental drawback of conventional WFT methods is the slow convergence of energies and properties with respect to the size of the one-electron basis set.
 This undesirable feature was put into light by Kutzelnigg more than thirty years ago. \cite{Kut-TCA-85}
-To palliate this, in the Hylleraas' footsteps, \cite{Hyl-ZP-29} Kutzelnigg proposed to introduce explicitly the interelectronic distance $r_{12} = \abs{\br{1} - \br{2}}$ as a basis function. \cite{Kut-TCA-85, KutKlo-JCP-91, NogKut-JCP-94}
+To palliate this, in Hylleraas' footsteps, \cite{Hyl-ZP-29} Kutzelnigg proposed to introduce explicitly the interelectronic distance $r_{12} = \abs{\br{1} - \br{2}}$ as a basis function. \cite{Kut-TCA-85, KutKlo-JCP-91, NogKut-JCP-94}
 The resulting F12 methods yields a prominent improvement of the energy convergence, and achieve chemical accuracy for small organic molecules with relatively small Gaussian basis sets. \cite{Ten-TCA-12, TenNog-WIREs-12, HatKloKohTew-CR-12, KonBisVal-CR-12}
 For example, at the CCSD(T) level, it is advertised that one can obtain quintuple-zeta quality correlation energies with a triple-zeta basis, \cite{TewKloNeiHat-PCCP-07} although computational overheads are introduced by the large auxiliary basis used to resolve three- and four-electron integrals.