Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 105, Issue 3, Pages 252-258Publisher
SPRINGER-VERLAG
DOI: 10.1007/s002140000209
Keywords
Gaussian basis sets; relativistic basis sets; Dirac-Hartree-Fock; basis set optimization
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A series of energy-minimized relativistic Gaussian basis sets for the elements with atomic numbers 19-118 is presented. The basis sets have been derived at the self-consistent field level as weighted average energies of the respective electronic configurations. A spherical Gaussian charge distribution has been used to model the nucleus. The basis sets are constructed as interleaving dual family sets with shared exponents within each family. The quality of the basis sets is better than double zeta.
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