THE GENERATOR-COORDINATE HARTREE-FOCK METHOD APPLIED TO THE CHOICE OFA CONTRACTED GAUSSIAN-BASIS FOR FIRST-ROW ATOMS

The generator coordinate Hartree-Fock (GCHF) method is employed as a c riterion 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 nu merical integration range of the GCHF equations is shown. The extended basis is then contracted to [5s] (H) and [7s 5p] (Li-Ne) by a standar d procedure and enriched with polarization functions. This basis is te sted for H-2, BH, B-2, C-2, N-2, O-2, F-2, HF, LiF, BeO, BF, CN-, CO a nd NO+. The properties of interest were HF total energies, CISD bond d istances and vibrational frequencies, and MP2 dissociation energies. P ublished by Elsevier Science B.V.