Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 112, Issue 5-6, Pages 403-409Publisher
SPRINGER
DOI: 10.1007/s00214-004-0607-y
Keywords
Gaussian basis sets; relativistic basis sets; 5d elements; double zeta; triple zeta; quadruple zeta
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Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 5d elements Hf-Hg. The basis sets include self-consistent-field exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shell and the 4f shell, and exponents of functions for dipole polarization of the valence shell . A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive.
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