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Emmanuel Giner 2019-11-23 16:48:32 +01:00
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Manuscript/srDFT_SC.tex
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\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{\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 strong correlation}
\author{Emmanuel Giner}
\email{emmanuel.giner@lct.jussieu.fr}
\affiliation{\LCT}
\author{Bath\'elemy Pradines}
\affiliation{\LCT}
\affiliation{\ISCD}
\author{Anthony Scemama}
\affiliation{\LCPQ}
\author{Pierre-Fran\c{c}ois Loos}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Julien Toulouse}
\email{toulouse@lct.jussieu.fr}
\affiliation{\LCT}
\begin{abstract}
The present work proposes an application and extension to strongly correlated systems of the recently proposed basis set correction based on density functional theory (DFT).
We study the potential energy surfaces (PES) of the H$_{10}$, C$_2$, N$_2$, O$_2$ and F$_2$ molecules up to full dissociation limit in increasing basis sets at near full configuration interaction (FCI) level with and without the present basis set correction.