Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules

Abstract

A set of contracted Gaussian bases generated with the Generator Coordinate Hartree–Fock method for first-row atoms (H, Li–Ne) is applied to perform molecular ab initio calculations. The primitives 18s 12p Gaussian basis sets were contracted to (5s) for H atom and (7s 5p) for Li–Ne atoms by a standard procedure and enriched with polarization functions in order to perform the calculations. The contracted Gaussian basis sets are then tested for H2, BH, B2, C2, N2, O2, F2, HF, LiF, BeO, BF, CN−, CO and NO+ molecular species. The molecular properties of interest are Koopmans' ionization potential, bond distances and vibrational frequencies at MP2 level and dipole moments at HF and MP2 levels. The results obtained show that the contracted Gaussian bases used in this work is a useful alternative for ab initio molecular calculations, and that the Generator Coordinate Hartree–Fock method is a legitimate alternative for selection of contracted and polarized Gaussian basis sets.