title: Comparison of Smooth Hartree-Fock Pseudopotentials.
abstract: The accuracy of two widely used scalar relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a chemically representative set of 34 first-row molecules. All comparisons are made at the Hartree-Fock level of theory, and both sets of pseudopotentials give good results. The all-electron equilibrium geometries, molecular dissociation energies, and zero-point vibrational energies are reproduced a little more accurately by the TNDF pseudopotentials than the BFD ones.
authors.affiliation: Theory of Condensed Matter Group, Cavendish Laboratory , J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
authors.forename: J R
authors.initials: JR
authors.lastname: Trail
authors.affiliation: Theory of Condensed Matter Group, Cavendish Laboratory , J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
authors.forename: R J
authors.initials: RJ
authors.lastname: Needs