{ "dc.contributor.author": "Salvador Sedano, Pedro" , "dc.contributor.author": "Mayer, István" , "dc.date.accessioned": "2011-03-23T08:28:58Z" , "dc.date.available": "2010-12-14T12:55:07Z" , "dc.date.available": "2011-03-23T08:28:58Z" , "dc.date.issued": "2004" , "dc.identifier.citation": "Salvador, P., i Mayer, I. (2004). Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems. Journal of Chemical Physics, 120 (13), 5882-5889. Recuperat 23 març 2011 a, http://link.aip.org/link/doi/10.1063/1.1650306" , "dc.identifier.issn": "0021-9606" , "dc.identifier.uri": "http://hdl.handle.net/10256/3289" , "dc.description.abstract": "The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Institute of Physics" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1650306" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Anàlisi d'error (Matemàtica)" , "dc.subject": "Dinàmica molecular" , "dc.subject": "Models matemàtics" , "dc.subject": "Pertorbació (Matemàtica)" , "dc.subject": "Sistemes hamiltonians" , "dc.subject": "Error analysis (Mathematics)" , "dc.subject": "Hamiltonian systems" , "dc.subject": "Mathematical models" , "dc.subject": "Molecular dynamics" , "dc.subject": "Perturbation (Mathematics)" , "dc.title": "Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1650306" , "dc.identifier.eissn": "1089-7690" }