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Alternative algorithms for optimizing an ellipsoidal cavity in self-consistent reaction field calculations. Example of an organometallic complex

โœ Scribed by Thierry Visentin; Alain Dedieu; Elise Kochanski; Lilyane Padel


Book ID
114143176
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
281 KB
Volume
459
Category
Article
ISSN
0166-1280

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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