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THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

Main / Catalog / Section01

214. GPTHEORY: Molecular Point Group Symmetry Properties

by Thomas D. Bouman and Gordon L. Goodman, Southern Illinois University, Edwardsville, Illinois 62025

This program computes a set of functions spanning all symmetry species in the point group. It also symmetry adapts atomic basis sets and generates symmetry coupling coefficients for the finite group. Only the chemical symbol and the Cartesian coordinates of each atom are required as input.

FORTRAN IV (IBM 360/67) Lines of Code: 3010 Recommended Citation: T. D. Bouman and G. L. Goodman, QCPE 11, 214 (1972).

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