An algorithm for the use of symmetry in
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N.W. Winter; W.C. Ermler; R.M. Pitzer
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Article
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1973
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Elsevier Science
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English
โ 330 KB
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. Example