Basis set effects on the electron density and spectroscopic properties of CO

E.J. Baerends, P. Vernooijs, A. Rozendaal, P.M. Boerrigter, M. Krijn, D. Feil, D. Sundholm

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    22 Citations (Scopus)

    Abstract

    The effect of basis set incompleteness on the deformation density of CO is studied by comparing various STO basis sets with a fully numerical (basis-free) result. A triple-zeta s, p basis plus one 3d and one 4f function appears to be practically converged. The convergence characteristics of other properties (Re, De, ωe, μ0, μ1, electric field gradient (EFG)) with respect to basis set size and type are also investigated. The convergence behaviour is similar for these properties and the deformation densities.
    Original languageEnglish
    Pages (from-to)147-159
    JournalJournal of molecular structure. Theochem
    Volume133
    DOIs
    Publication statusPublished - 1985

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