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

Abstract

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 6d elements Rf–Cn. The basis sets include SCF exponents for the occupied spinors and for the 7p shell; exponents of correlating functions for the valence shell, the 6s and 6p shells, and the 5f shell; and exponents of functions for dipole polarization of the 6d shell. A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets. The use of the basis sets is demonstrated for some atomic and molecular systems. The basis sets are available as an Internet archive and from the Dirac program Web site, http://dirac.chem.sdu.dk.