dc.creator | Chang, Cristian | es |
dc.creator | Jiménez Calzado, Carmen | es |
dc.creator | Ben Amor, Nadia | es |
dc.creator | Sánchez Marín, José | es |
dc.creator | Maynau, Daniel | es |
dc.date.accessioned | 2016-10-28T10:37:40Z | |
dc.date.available | 2016-10-28T10:37:40Z | |
dc.date.issued | 2012 | |
dc.identifier.citation | Chang, 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.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48344 | |
dc.description.abstract | A 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 approach | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Institute of Physics Publising LLC | es |
dc.relation.ispartof | Journal of Chemical Physics, 137 (10), 1-12. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones | es |
dc.type | info:eu-repo/semantics/article | es |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.publisherversion | https://dx.doi.org/10.1063/1.4747535 | es |
dc.identifier.doi | 10.1063/1.4747535 | es |
idus.format.extent | 12 p. | es |
dc.journaltitle | Journal of Chemical Physics | es |
dc.publication.volumen | 137 | es |
dc.publication.issue | 10 | es |
dc.publication.initialPage | 1 | es |
dc.publication.endPage | 12 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48344 | |