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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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 languageUndefined
Pages (from-to)147-159
JournalJournal of molecular structure. Theochem
Publication statusPublished - 1985
Externally publishedYes


  • IR-69458

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