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

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	1089-7690 (versió electrònica)
dc.identifier.issn	0021-9606 (versió paper)
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	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