Local and density fitting approximations within the shortrange/longrange hybrid scheme: application to large non-bonded complexes - Archive ouverte HAL Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2008

Local and density fitting approximations within the shortrange/longrange hybrid scheme: application to large non-bonded complexes

Abstract

We introduce local and density fitting approximations into a hybrid approach which couples short-range density functionals with long-range wave-functions. The use of density fitting methods within the local-correlation approximation makes it possible to tackle bigger systems than without these methods, so that we are now able to treat systems of biological interest within the DFT/ab initio scheme. In first benchmark calculations, we apply it to the S22 database of Hobza and co-workers for binding energies of weakly bound molecular clusters.

Dates and versions

hal-00769192 , version 1 (29-12-2012)

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E. Goll, Thierry Leininger, F. R. Manby, Alexander Mitrushchenkov, H.-J. Werner, et al.. Local and density fitting approximations within the shortrange/longrange hybrid scheme: application to large non-bonded complexes. Physical Chemistry Chemical Physics, 2008, 10 (23), pp.3353-3357. ⟨10.1039/b804672g⟩. ⟨hal-00769192⟩
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