Revised relativistic basis sets for the 5d elements Hf–Hg

Abstract

The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf-Hg have been revised for consistency with the recently optimized 4f basis sets. The new dz basis sets have 24 s functions instead of 22 s functions, and the new tz basis sets have 30 s functions instead of 29 s functions. New contraction patterns have been determined, including the 6p orbital.