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An algorithm for the use of symmetry in molecular self-consistent-field calculations

✍ Scribed by N.W. Winter; W.C. Ermler; R.M. Pitzer

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 330 KB
Volume: 19
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)85048-1

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✦ Synopsis

The application of a simple relationship between atomic orbital integrals and symmetry orbital integrals is described in connection with traditional uses of symmetry. The simple modifications for impIementation in the POLYATOM molecular self-consistent-field programs arc given and discussed. Examples of the effectiveness of these modifications are included.

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