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Pierre-Francois Loos 2019-04-17 15:47:55 +02:00
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Manuscript/G2-srDFT.tex
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\affiliation{\LCT}
\begin{abstract}
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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} $\mu(\bf{r})$ which automatically adapts to the spatial non-homogeneity of the basis set incompleteness error.