Compact and efficient basis sets of s- and p-block elements for model core potential method.
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.
Miyoshi
Eisaku
E
Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan. miyoshi@asem.kyushu-u.ac.jp
Mori
Hirotoshi
H
Hirayama
Ryo
R
Osanai
You
Y
Noro
Takeshi
T
Honda
Hiroaki
H
Klobukowski
Mariusz
M