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dc.date.accessioned 2022-03-22T18:57:21Z
dc.date.available 2022-03-22T18:57:21Z
dc.date.issued 2015-07-04
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/133140
dc.description.abstract This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character. en
dc.language en es
dc.subject Compactness of wave functions es
dc.subject Seniority number es
dc.subject Optimization of molecular orbital basis sets es
dc.subject Shannon entropy indices es
dc.title A study of the compactness of wave functions based on Shannon entropy indices es
dc.type Articulo es
sedici.identifier.other doi:10.1007/s00214-015-1688-5 es
sedici.identifier.issn 1432-881X es
sedici.identifier.issn 1432-2234 es
sedici.title.subtitle A seniority number approach es
sedici.creator.person Lain, Luis es
sedici.creator.person Torre, Alicia es
sedici.creator.person Alcoba, Diego Ricardo es
sedici.creator.person Oña, Ofelia Beatriz es
sedici.creator.person Massaccesi, Gustavo E. es
sedici.subject.materias Ciencias Exactas es
sedici.subject.materias Física es
sedici.description.fulltext true es
mods.originInfo.place Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution 4.0 International (CC BY 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Theoretical Chemistry Accounts es
sedici.relation.journalVolumeAndIssue vol. 134, no. 7 es


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Creative Commons Attribution 4.0 International (CC BY 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution 4.0 International (CC BY 4.0)