srDFT_G2/Manuscript/G2-srDFT.tex

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\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1}
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% second quantized operators
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% units
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% methods
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% frozen core
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\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}
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\begin{document}
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\title{A Density-Based Basis-Set Correction For Wave Function Theory}
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\author{Pierre-Fran\c{c}ois Loos}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
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\author{Bath\'elemy Pradines}
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\affiliation{\LCT}
\affiliation{\ISCD}
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\author{Anthony Scemama}
\affiliation{\LCPQ}
\author{Julien Toulouse}
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\email{toulouse@lct.jussieu.fr}
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\affiliation{\LCT}
\author{Emmanuel Giner}
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\email{emmanuel.giner@lct.jussieu.fr}
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\affiliation{\LCT}
\begin{abstract}
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\begin{wrapfigure}[12]{o}[-1.2cm]{0.4\linewidth}
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\centering
\includegraphics[width=\linewidth]{TOC}
\end{wrapfigure}
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We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method.
The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range correlation density 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-separation \textit{parameter} $\mu$, the key ingredient here is a range-separation \textit{function} $\mu(\bf{r})$ that automatically adapts to the spatial non-homogeneity of the basis-set incompleteness error.
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As illustrative examples, we show how this density-based correction allows us to obtain CCSD(T) atomization and correlation energies near the CBS limit for the G2 set of molecules with compact Gaussian basis sets.
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\end{abstract}
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\maketitle