✦ LIBER ✦

Spin-restricted open-shell self-consistent-field theory

✍ Scribed by Ernest R. Davidson

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 210 KB
Volume: 21
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80309-4

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✦ Synopsis

A method is given for eliminating the off-diagonal lqrangian multipliers which appear in open-shell SCF theory. This lcads to a set of coupled eigenvalue equations which is easily solved for a new guess to the SCF orbit&. This proccdurc has proven more conveient than many others now in use.

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