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

E. Goll 1 Thierry Leininger 2 F. Manby 3 Alexander Mitrushchenkov 4 H.-J. Werner 1 . Stoll 1
1 Institute for Theoretical Chemistry
2 GMO - Groupe Méthodes et outils de la chimie quantique (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
3 Centre for Computational Chemistry, School of Chemistry
4 MSME - Laboratoire de Modélisation et Simulation Multi Echelle
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.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00769192
Contributor : Alexander Mitrushchenkov <>
Submitted on : Saturday, December 29, 2012 - 12:28:02 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

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E. Goll, Thierry Leininger, F. 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, Royal Society of Chemistry, 2008, 10 (23), pp.3353-3357. ⟨10.1039/b804672g⟩. ⟨hal-00769192⟩

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