A Nonempirical density functional for covalent and noncovalent chemistry

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dc.contributor.author Becke, Axel
dc.date.issued 2010-07-06
dc.identifier.citation Becke, A. (2010). A Nonempirical density functional for covalent and noncovalent chemistry. A 'IX Girona Seminar'. Girona: Universitat. [Consulta 6 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1725
dc.identifier.uri http://hdl.handle.net/10256.1/1725
dc.description.abstract The exchange-hole dipole moment (XDM) dispersion model of Becke and Johnson combined with the PW86 exchange GGA and the PBE correlation GGA comprise a nonempirical (almost) density functional for covalent and noncovalent chemistry. Only two fit parameters are required in the dispersion damping part. We have fit these two parameters to a comprehensive test set of 65 intermolecular complexes spanning three orders of magnitude in binding energy strength (from the He dimer to the hydrogen bonded uracil dimer) with uniform quality over the entire set. The fit parameters are clearly universal and transferable. Our current efforts are concentrated on obtaining forces and optimized geometries from this functional
dc.format.mimetype audio/mpeg
dc.format.mimetype video/H263
dc.language.iso eng
dc.publisher Universitat de Girona. Departament de Química
dc.publisher Universitat de Girona. Institut de Química Computacional
dc.relation.ispartofseries IX Girona Seminar
dc.rights Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
dc.subject Química quàntica -- Congressos
dc.subject Quantum chemistry -- Congresses
dc.title A Nonempirical density functional for covalent and noncovalent chemistry
dc.type info:eu-repo/semantics/lecture

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