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An efficient algorithm for complete active space valence bond self-consistent field calculation

โœ Scribed by Jinshuai Song; Zhenhua Chen; Sason Shaik; Wei Wu


Book ID
115558612
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
390 KB
Volume
34
Category
Article
ISSN
0192-8651

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An algorithm for the use of symmetry in
โœ N.W. Winter; W.C. Ermler; R.M. Pitzer ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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