Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

Abstract

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La–Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the outer core shells (4d, 5s and 5p), and diffuse functions, including functions for dipole polarization of the 4f shell. A finite nuclear size was used in all optimizations. The basis sets are illustrated by calculations on YbF. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk .