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dc.creatorChang, Cristianes
dc.creatorJiménez Calzado, Carmenes
dc.creatorBen Amor, Nadiaes
dc.creatorSánchez Marín, Josées
dc.creatorMaynau, Danieles
dc.date.accessioned2016-10-28T10:37:40Z
dc.date.available2016-10-28T10:37:40Z
dc.date.issued2012
dc.identifier.citationChang, C., Jiménez Calzado, C., Ben Amor, N., Sánchez Marín, J. y Maynau, D. (2012). Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones. Journal of Chemical Physics, 137 (10), 1-12.
dc.identifier.issn0021-9606es
dc.identifier.urihttp://hdl.handle.net/11441/48344
dc.description.abstractA new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerations, but on the nature, σ or π, of the localised orbitals, which puts in evidence the generality of the approaches
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Institute of Physics Publising LLCes
dc.relation.ispartofJournal of Chemical Physics, 137 (10), 1-12.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleMulti-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zoneses
dc.typeinfo:eu-repo/semantics/articlees
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.publisherversionhttps://dx.doi.org/10.1063/1.4747535es
dc.identifier.doi10.1063/1.4747535es
idus.format.extent12 p.es
dc.journaltitleJournal of Chemical Physicses
dc.publication.volumen137es
dc.publication.issue10es
dc.publication.initialPage1es
dc.publication.endPage12es
dc.identifier.idushttps://idus.us.es/xmlui/handle/11441/48344

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