Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

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dc.contributor.author Salvador Sedano, Pedro
dc.contributor.author Mayer, István
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 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
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.identifier.doi http://dx.doi.org/10.1063/1.1650306


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