The generator coordinate Hartree-Fock method applied to the choice of a contracted gaussian basis for first-row atoms

Abstract

The generator coordinate Hartree-Fock (GCHF) method is employed as a criterion for the selection of an 18s 12p gaussian basis for the atoms H, Li-Ne. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. The extended basis is then contracted to [5s] (H) and [7s 5p] (Li-Ne) by a standard procedure and enriched with polarization functions. This basis is tested for H 2, BH, B 2, C 2, N 2, O 2, F 2, HF, LiF, BeO, BF, CN −, CO and NO +. The properties of interest were HF total energies, CISD bond distances and vibrational frequencies, and MP2 dissociation energies.