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Pseudospectral Hartree–Fock calculations on glycine (1990)

Ringnalda, Murco N. ; Won, Youngdo ; Friesner, Richard A.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 92 (1990), S. 1163-1173

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.458178

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