Pseudospectral Hartree–Fock calculations on glycine
- 15 January 1990
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (2) , 1163-1173
- https://doi.org/10.1063/1.458178
Abstract
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.Keywords
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