Electron localization function at the correlated level
dc.contributor.author
dc.date.accessioned
2011-03-22T10:13:32Z
dc.date.available
2010-12-14T12:54:15Z
2011-03-22T10:13:32Z
dc.date.issued
2006
dc.identifier.citation
Matito, E., Silvi, B., Duran, M., i Solà, M. (2006). Electron localization function at the correlated level. Journal of Chemical Physics, 125 (2), 024301. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.2210473
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.abstract
The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems
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/10.1063/1.2210473
dc.relation.ispartof
© Journal of Chemical Physics, vol. 125, núm. 2
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Electron localization function at the correlated level
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690