Cusped-Gaussian molecular wavefunctions. Part 5.—Basis sets for the second-row atoms

Abstract

SCF calculations with a variety of cusped-Gaussian basis sets have been performed for the second-row atoms Na to Cl. It is shown that the atomic s-type basis (c+ 7s), consisting of a cusp function and seven Gaussians, is of double-zeta quality and provides an accurate description of the wavefunction at and near a nucleus. Calculations for the molecules SH and H₂S show that the Hartree–Fock limit can be approached with the basis (c+ 9s) on S, and that polarisation effects can be accurately described with the use of bond functions.