Relativistic well-tempered Gaussian basis sets for helium through mercury
Journal Article
·
· Journal of Chemical Physics; (USA)
- 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), Vol. 91:7; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
LIGHT NUCLEI
RADIATIVE CORRECTIONS
RELATIVITY THEORY
WAVE FUNCTIONS
CORRECTIONS
FIELD THEORIES
FUNCTIONS
GENERAL RELATIVITY THEORY
NUCLEI
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
ATOMS
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
LIGHT NUCLEI
RADIATIVE CORRECTIONS
RELATIVITY THEORY
WAVE FUNCTIONS
CORRECTIONS
FIELD THEORIES
FUNCTIONS
GENERAL RELATIVITY THEORY
NUCLEI
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory