title: Development of new pseudopotential methods: improved model core potentials for the first-row transition metals.
abstract: We have recently developed new nonrelativistic and scalar-relativistic pseudopotentials for the first-row transition metal and several main-group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electronic structures, bond lengths, and harmonic vibrational frequencies with respect to both all-electron reference data as well as experimental data. The new potentials are also compared with the previous model core potentials available for the first-row transition metals. The new potentials do a superior job at reproducing atomic data, reproduce molecular data as well as the previous version, and in conjunction with new main-group pseudopotentials that have L-shell structure of the valence basis set, they are slightly faster.
authors.affiliation: Department of Chemistry, University of Alberta, 114 Street, 91 Avenue, Edmonton, Alberta, Canada T6G 2G2.
authors.forename: Christopher C
authors.initials: CC
authors.lastname: Lovallo
authors.forename: Mariusz
authors.initials: M
authors.lastname: Klobukowski