Basis set superposition error in atomic cluster calculations

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dc.contributor.authorFuentealba, P
dc.contributor.authorSimón-Manso, Y
dc.date.accessioned2025-01-21T01:31:48Z
dc.date.available2025-01-21T01:31:48Z
dc.date.issued1999
dc.description.abstractIn this work the basis set superposition error (BSSE) has been analyzed for the systems Cu-2, Cu-3, Cu-6 and Cu-13 as prototypes of metallic clusters. Various basis sets have been tested. In addition, pseudopotentials of 1- and 19-valence electrons have also been studied in relationship to the BSSE. The results are conclusive. At the present, it is almost impossible to do an all-electron calculation in transition-metal clusters without great error in basis set superposition, even for clusters of moderate size. The only solution seems to be using pseudopotentials with a carefully chosen basis set. (C) 1999 Elsevier Science B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.issn0009-2614
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97147
dc.identifier.wosidWOS:000083955300017
dc.issue.numero1-2
dc.language.isoen
dc.pagina.final113
dc.pagina.inicio108
dc.revistaChemical physics letters
dc.rightsacceso restringido
dc.titleBasis set superposition error in atomic cluster calculations
dc.typeartículo
dc.volumen314
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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