DUGiDocsSecond-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
dc.contributor.author
dc.date.accessioned
2011-03-23T08:28:58Z
dc.date.available
2010-12-14T12:55:07Z
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
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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
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1650306
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© Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889
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Tots els drets reservats
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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
dc.identifier.eissn
1089-7690