GENERATOR-COORDINATE HARTREE-FOCK METHOD APPLIED TO THE CHOICE OF A CONTRACTED GAUSSIAN-BASIS FOR THE 2ND-ROW ATOMS

The generator coordinate Hartree-Fock (GCHF) method is employed as a c riterion for the selection of a 18s12p Gaussian basis for the atoms Na -Ar. The role of the weight functions in the assessment of the numeric al integration range of the GCHF equations is shown. The extended basi s is then contracted to (10s6p) by a standard procedure and in combina tion with the previously contracted (7s5p) Gaussian basis for the atom s Li-Ne is enriched with polarization functions. This basis is tested for AlF, SiO, PN, BCl, and P-2. The properties of interest were HF tot al energies, MP2 dipolar moments, bond distances, and dissociation ene rgies. (C) 1997 John Wiley & Sons, Inc.