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Multiple scattering mass operator method for molecular orbital calculations

✍ Scribed by A. C. Pavãto; M. Braga; A. Fazzio; J. R. Leite

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
378 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

An exchange‐correlation potential model to be used in connection with the multiple scattering method is presented. Retaining the main advantages of the multiple scattering method with the __X__α potential, particularly its low computational requirements, this new formalism does not require any adjustable parameter. Test calculations on the NiF~6~^4−^ system are reported and compared with experimental and ab initio results.

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