Universal Gaussian and slater-type bases for atoms H to Xe based on the generator coordinate Hartree-Fock method

Abstract

A previously generated (18s, 12p, 11d) universal Gaussian basis has been applied to the diatomic species H2, N2, BF, CO, HF, CH, P2, SiO, HF-, CH-, CH+ and BH+. The properties being calculated are total ground state Hartree-Fock and post-Hartree-Fock energies and harmonic vibrational frequencies. Comparison is made with values calculated in this work with standard bases, values from the literature and experiment. The performance of the universal basis is better or comparable to atom-optimized bases or numerical Hartree-Fock values.