Basis set dependent SCα exchange-only and exchange-correlation calculations

I. González, C. González, V. V. Karasiev, E. V. Ludeña, A. J. Hernández

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

5 Citas (Scopus)

Resumen

The basis set dependent SCα approximation was applied to the LDA, PW91, and B1x exchange functional to form the respective SCα=LDA, SCα-PW91 and SCα-B1x functionals. Both total energies and atomization energies that are quite close to those obtained with the EXX method were obtained, provided that a large enough basis set that allows for a reasonable accurate representation of the molecular orbital was employed. Furthermore, it was shown that the total SCα energies are upper bounds to the EXX ones.

Idioma originalInglés
Páginas (desde-hasta)8161-8167
Número de páginas7
PublicaciónJournal of Chemical Physics
Volumen118
N.º18
DOI
EstadoPublicada - 8 may. 2003
Publicado de forma externa

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