Even-tempered Basis Sets in 4-component Quantum Chemical Calculations

Abstract

Energy minimized even-tempered basis sets for 4-component relativistic quantum chemical calculations have been derived for Kr, Xe, and Rn. In order to reach the same accuracy as previously derived double zeta basis sets, a considerably larger number of functions is needed for the even-tempered sets. The even tempered sets are also unsuited for dual family type basis sets.