Optimized triple‐zeta Gaussian basis sets for use with relativistic effective potentials

Abstract

AbstractContracted split valence 311 Gaussian basis sets optimized for the averaged relativistic effective potentials (AREP) of Christiansen et al. are developed for the main‐group elements BNe, AlAr, and GaKr. These triple‐zeta basis sets are intended for use in valence‐only molecular calculations with inclusion of correlation. The performance of the optimized basis functions is first analyzed in HF atomic calculations and compared with HF‐limit results. Molecular calculations at the HF, MP2, and CISD levels of theory are performed for some selected diatomics, using these potentials and the optimized sets supplemented by one standard d‐type polarization function. Results are reported for bond lenghts, harmonic vibrational frequencies, dipole moments, atomization energies, and ionization energies and compared with all‐electron reference calculations and experimental data. © 1994 John Wiley & Sons, Inc.