Relativistic well-tempered Gaussian basis sets for helium through mercury

Journal Article · Sun Oct 01 04:00:00 EDT 1989 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.456797· OSTI ID:5593867

Okada, S; Matsuoka, O ^[1]

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1. Department of Physics, The University of Electro-Communications, Chofu, Tokyo 182, Japan (JP)

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac--Fock--Roothaan calculations without their reoptimization. For light atoms He (atomic number {ital Z}=2)--Rh ({ital Z}=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd ({ital Z}=46)--Hg({ital Z}=80), two 2{ital p} (and three 3{ital d}) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac--Fock limit.

• OSTI ID: 5593867
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 91:7; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CORRECTIONS
ELECTRONIC STRUCTURE
FIELD THEORIES
FUNCTIONS
GENERAL RELATIVITY THEORY
HARTREE-FOCK METHOD
LIGHT NUCLEI
NUCLEI
RADIATIVE CORRECTIONS
RELATIVITY THEORY
WAVE FUNCTIONS