Basis set superposition error in atomic cluster calculations
Author
dc.contributor.author
Fuentealba Rosas, Patricio
Author
dc.contributor.author
Simón-Manso, Y.
Admission date
dc.date.accessioned
2018-12-20T14:38:00Z
Available date
dc.date.available
2018-12-20T14:38:00Z
Publication date
dc.date.issued
1999
Cita de ítem
dc.identifier.citation
Chemical Physics Letters, Volumen 314, Issue 1-2, 2018, Pages 108-113
Identifier
dc.identifier.issn
00092614
Identifier
dc.identifier.other
10.1016/S0009-2614(99)01122-7
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/156767
Abstract
dc.description.abstract
In this work, the basis set superposition error (BSSE) has been analyzed for the systems Cu2, Cu3, Cu6 and Cu13 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.