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

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Baerends, E.J. and Vernooijs, P. and Rozendaal, A. and Boerrigter, P.M. and Krijn, M. and Feil, D. and Sundholm, D. (1985) Basis set effects on the electron density and spectroscopic properties of CO. Journal of Molecular Structure: THEOCHEM, 133 . pp. 147-159. ISSN 0166-1280

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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.
Item Type:Article
Copyright:© 1985 Elsevier Science
Link to this item:http://purl.utwente.nl/publications/69458
Official URL:http://dx.doi.org/10.1016/0166-1280(85)85013-2
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