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

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 t...

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Detalhes bibliográficos
Autores: Salvador Sedano, Pedro, Mayer, István
Formato: artículo
Fecha de publicación:2004
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/3289
Acesso em linha:http://hdl.handle.net/10256/3289
Access Level:acceso abierto
Palavra-chave:Anàlisi d'error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
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spelling Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systemsSalvador Sedano, PedroMayer, IstvánAnàlisi d'error (Matemàtica)Dinàmica molecularModels matemàticsPertorbació (Matemàtica)Sistemes hamiltoniansError analysis (Mathematics)Hamiltonian systemsMathematical modelsMolecular dynamicsPerturbation (Mathematics)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 onesAmerican Institute of Physics2004info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10256/3289http://hdl.handle.net/10256/3289© Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.1650306info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/32892026-05-29T05:05:01Z
dc.title.none.fl_str_mv Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
title Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
spellingShingle Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
Salvador Sedano, Pedro
Anàlisi d'error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
title_short Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
title_full Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
title_fullStr Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
title_full_unstemmed Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
title_sort Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems
dc.creator.none.fl_str_mv Salvador Sedano, Pedro
Mayer, István
author Salvador Sedano, Pedro
author_facet Salvador Sedano, Pedro
Mayer, István
author_role author
author2 Mayer, István
author2_role author
dc.subject.none.fl_str_mv Anàlisi d'error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
topic Anàlisi d'error (Matemàtica)
Dinàmica molecular
Models matemàtics
Pertorbació (Matemàtica)
Sistemes hamiltonians
Error analysis (Mathematics)
Hamiltonian systems
Mathematical models
Molecular dynamics
Perturbation (Mathematics)
description 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
publishDate 2004
dc.date.none.fl_str_mv 2004
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/3289
http://hdl.handle.net/10256/3289
url http://hdl.handle.net/10256/3289
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.1650306
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv © Journal of Chemical Physics, 2004, vol. 120, núm. 13, p. 5882-5889
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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