A new all-round density functional based on spin states and SN2 barriers
dc.contributor.author
dc.date.accessioned
2011-03-28T11:45:14Z
dc.date.available
2010-12-14T12:55:47Z
2011-03-28T11:45:14Z
dc.date.issued
2009
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.abstract
We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sol̀, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for π- π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π -π stacking, spin-state splittings, accuracy of geometries, reaction barriers)
dc.description.sponsorship
We thank the HPC-Europa program of the European Union, the Netherlands Organization for Scientific Research NWO, the DURSI Project Nos. 2009SGR528 and 2009SGR637, and the Spanish MEC Project Nos.CTQ2008-03077/BQU and CTQ2008-06532/BQU for financial support
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2008-03077/ES/CLUSTERES METALICOS Y SEMIMETALICOS. ESTUDIOS DE AROMATICIDAD Y REACTIVIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2008-06532/ES/REACTIVIDAD Y ENLACE QUIMICO EN BIOMEDICINA Y QUIMICA (BIO)INORGANICA/
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3213193
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© Journal of Chemical Physics, 2009, vol. 131, núm. 9, p. 094103
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
A new all-round density functional based on spin states and SN2 barriers
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1089-7690