Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications

Abstract

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 7p elements at the Dirac-Coulomb self-consistent field level of theory with a Gaussian nuclear charge distribution. For all of these sets, valence and outer-core correlating functions have been optimized in multireference CI calculations on the valence pn states. Diffuse functions are also provided. Prescriptions are given for constructing contracted basis sets, based on MRCI calculations for correlation of the atoms. The basis sets are applied to a range of atomic and molecular properties, to provide information on how to use the basis sets. Tests of the basis sets with an explicit representation of the 8s showed that the 8s is not needed. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk.