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

doi:10.1016/0166-1280(85)85013-2

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

Research output: Contribution to journal › Article › Academic

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 language	Undefined
Pages (from-to)	147-159
Journal	Journal of molecular structure. Theochem
Volume	133
DOIs	https://doi.org/10.1016/0166-1280(85)85013-2
Publication status	Published - 1985
Externally published	Yes

Keywords

IR-69458

Access to Document

10.1016/0166-1280(85)85013-2

Baerends85basis
open

Cite this

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title = "Basis set effects on the electron density and spectroscopic properties of CO",

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.",

keywords = "IR-69458",

author = "E.J. Baerends and P. Vernooijs and A. Rozendaal and P.M. Boerrigter and M. Krijn and D. Feil and D. Sundholm",

year = "1985",

doi = "10.1016/0166-1280(85)85013-2",

language = "Undefined",

volume = "133",

pages = "147--159",

journal = "Computational and Theoretical Chemistry",

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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.

KW - IR-69458

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 -