title: Compact and efficient basis sets of s- and p-block elements for model core potential method.
abstract: We propose compact and efficient valence-function sets for s- and p-block elements from Li to Rn to appropriately describe valence correlation in model core potential (MCP) calculations. The basis sets are generated by a combination of split MCP valence orbitals and correlating contracted Gaussian-type functions in a segmented form. We provide three types of basis sets. They are referred to as MCP-dzp, MCP-tzp, and MCP-qzp, since they have the quality comparable with all-electron correlation consistent basis sets, cc-pVDZ, cc-pVTZ, and cc-pVQZ, respectively, for lighter atoms. MCP calculations with the present basis sets give atomic correlation energies in good agreement with all-electron calculations. The present MCP basis sets systematically improve physical properties in atomic and molecular systems in a series of MCP-dzp, MCP-tzp, and MCP-qzp. Ionization potentials and electron affinities of halogen atoms as well as molecular spectroscopic constants calculated by the best MCP set are in good agreement with experimental values.
authors.affiliation: Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan. miyoshi@asem.kyushu-u.ac.jp
authors.forename: Eisaku
authors.initials: E
authors.lastname: Miyoshi
authors.forename: Hirotoshi
authors.initials: H
authors.lastname: Mori
authors.forename: Ryo
authors.initials: R
authors.lastname: Hirayama
authors.forename: You
authors.initials: Y
authors.lastname: Osanai
authors.forename: Takeshi
authors.initials: T
authors.lastname: Noro
authors.forename: Hiroaki
authors.initials: H
authors.lastname: Honda
authors.forename: Mariusz
authors.initials: M
authors.lastname: Klobukowski