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Methods for improving spin densities obtained from unrestricted Hartree—Fock wavefunctions

✍ Scribed by A.T. Amos; D.R. Beck; I.L. Cooper

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 310 KB
Volume: 56
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)80195-x

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✦ Synopsis

Various methods are suggested for improving the spin densities obtained from unrestricted Hartree-Fock wavefunctions. One is purely empirical and is easy to apply; the others are non-empirical and, while rather more difficult to apply, nevertheless require relatively little computation.

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