PSEUDOSPECTRAL HARTREE-FOCK GRADIENT CALCULATIONS

Techniques for the calculation of analytic first derivatives of the Hartree-Fock energy are reported, within the context of the pseudospectral ab initio method. Using these gradients, geometry optimization is carried out on several molecules at the 6-31 G** level. The resultant geometries are compared to those from conventional ab initio molecular-orbital calculations, and it is shown that bond lengths agree to within 0.003 angstrom, while bond angles are within 1-degrees.