Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga?Kr

Abstract

Correlation-consistent valence basis sets were developed for the third-row main block elements (K, Ca, Ga—Kr) for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree–Fock and correlation calculations. Spin–orbit splittings for atoms and molecules are calculated and compared to experiment. These calculations use the approximate spin–orbit operator from the relativistic effective core potentials. The use of these results in the calculation of accurate thermochemical data is discussed. © 1997 John Wiley & Sons, Inc. 1 This article is a US Government work and, as such, is in the public domain in the United States of America.