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

Kenneth G. Dyall , André Severo Pereira Gomes (1)

1 PhLAM - Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523

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.

Domaines: Chimie théorique et/ou physique

Kenneth G. Dyall, André Severo Pereira Gomes. Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg.. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 125, pp.97. ⟨10.1007/s00214-009-0717-7⟩. ⟨hal-00820854⟩