DUGiDocsA new efficient approach to the direct restricted active space self-consistent field method
dc.contributor.author
dc.date.accessioned
2011-03-21T11:39:00Z
dc.date.available
2010-12-14T12:52:47Z
2011-03-21T11:39:00Z
dc.date.issued
2003
dc.identifier.citation
Klene, M., Robb, M.A., Blancafort, L., i Frisch, M.J. (2003). A new efficient approach to the direct restricted active space self-consistent field method. Journal of Chemical Physics, 119 (2), 713-728. Recuperat 24 març 2011, a http://link.aip.org/link/doi/10.1063/1.1578620
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.abstract
An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole
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/10.1063/1.1578620
dc.relation.ispartof
© Journal of Chemical Physics, 2003, vol. 119, núm. 2, p. 713-728
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
A new efficient approach to the direct restricted active space self-consistent field method
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
002876
dc.identifier.eissn
1089-7690