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

Abstract:

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.

Año de publicación:

2003

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química teórica
    • Química teórica

    Áreas temáticas:

    • Química física

    Contribuidores:

    Eduardo V. LudeñaEduardo V. Ludeña
    Gonzalez C.A.Gonzalez C.A.
    Karasiev V.V.Karasiev V.V.
    González I.González I.
    Hernandez A.J.Hernandez A.J.