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Barthélémy Pradines on Muck Rack

Barthélémy Pradines

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A Density-Based Basis-Set Correction for Wave Function Theory

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By Anthony Scemama, Pierre-François Loos, Barthélémy Pradines, Julien Toulouse
| American Chemical Society
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. This correction, which appropriately vanishes in the complete basis-set (CBS) limit, relies on short-range correlation density functionals (with multideterminant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis-set incompleteness error.
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