, Volume 112, Issue 5-6, pp 403-409
Date: 16 Nov 2004

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf–Hg

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Abstract.

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.