Accurate interaction energies from perturbation theory based on Kohn-Sham model

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dc.creatorPodeszwa, Rafał
dc.creatorSzalewicz, Krzysztof
dc.date2005-01-06
dc.date.accessioned2026-07-07T05:53:51Z
dc.date.available2026-07-07T05:53:51Z
dc.descriptionThe density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies for the interaction energies as high-level wave-function based methods with extrapolations to the complete basis set limits. This accuracy is significantly higher than that of any other DFT or DFT-based approaches proposed to date.
dc.description4 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/physics/0501023
dc.identifierhttp://arxiv.org/abs/physics/0501023
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/86785
dc.subjectChemical Physics
dc.subjectAtomic and Molecular Clusters
dc.titleAccurate interaction energies from perturbation theory based on Kohn-Sham model
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