TY - JOUR
T1 - Basis set effects on the electron density and spectroscopic properties of CO
AU - Baerends, E.J.
AU - Vernooijs, P.
AU - Rozendaal, A.
AU - Boerrigter, P.M.
AU - Krijn, M.
AU - Feil, D.
AU - Sundholm, D.
PY - 1985
Y1 - 1985
N2 - 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.
AB - 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.
U2 - 10.1016/0166-1280(85)85013-2
DO - 10.1016/0166-1280(85)85013-2
M3 - Article
VL - 133
SP - 147
EP - 159
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -