✦ LIBER ✦

Use of molecular symmetry in SCF calculations

✍ Scribed by M. Elder

Publisher: John Wiley and Sons
Year: 1973
Tongue: English
Weight: 550 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070109

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✦ Synopsis

Abstract

A method is described whereby molecular symmetry properties may be used to reduce the numbers of one‐ and two‐electron integrals that need to be calculated and stored in the course of a molecular SCF calculation. The method is a generalization of a previously reported procedure, extending the earlier work to cover those molecules belonging to point groups which have complex representations. The practical application of the method is discussed and an illustrative example given. The quite extensive tables of molecular symmetry properties which the method uses may be computer generated in a straightforward manner. A procedure for doing this using a minimum amount of input data is presented.

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