OPTIMIZED GAUSSIAN-BASIS SETS FOR USE WITH RELATIVISTIC EFFECTIVE (CORE) POTENTIALS - K, CA, GA-KR

Correlation-consistent valence basis sets were developed for the third -row main block elements (K, Ca, Ga-Kr) for use with relativistic effe ctive core potentials. These basis sets are somewhat larger than doubl e-zeta in size, with polarization functions, and are balanced for use in both Hartree-Fock and correlation calculations. Spin-orbit splittin gs for atoms and molecules are calculated and compared to experiment. These calculations use the approximate spin-orbit operator from the re lativistic effective core potentials. The use of these results in the calculation of accurate thermochemical data is discussed. (C) 1997 Joh n Wiley & Sons, Inc.