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 i...

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Bibliographic Details
Published in:The Journal of chemical physics 1990-01, Vol.92 (2), p.1163-1173
Main Authors: RINGNALDA, M. N, YOUNGDO WON, FRIESNER, R. A
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.458178