Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8258
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dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-02-09T14:30:34Z-
dc.date.available2009-02-09T14:30:34Z-
dc.date.issued2008en_US
dc.identifier.citationJournal of Computational Chemistry. 9999:9999 (2008) NAen_US
dc.identifier.urihttp://hdl.handle.net/10316/8258-
dc.description.abstractThe potential energy surface for the C20-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C20- He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008en_US
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleMøller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limiten_US
dc.typearticleen_US
dc.identifier.doi10.1002/jcc.21063en_US
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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