PSEUDOSPECTRAL HARTREE-FOCK CALCULATIONS ON GLYCINE

The pseudospectral method for Hartree-Fock calculations is applied to the glycine molecule, a test case with 100 basis functions. Several algorithmic improvements are reported, including a Newton-Raphson convergence scheme, Fock matrix updating, a multigrid technique, and optional recalculation of integrals. The pseudospectral method is shown to accurately reproduce the Roothaan-Hall relative and total energies for three conformations of glycine. Timing results show the pseudospectral code to be substantially faster than conventional Hartree-Fock codes. © 1990 American Institute of Physics.