✦ LIBER ✦

Examples of known SCF procedures which do not satisfy all necessary conditions for the energy to be stationary

✍ Scribed by R. Albat; N. Gruen

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 212 KB
Volume: 18
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80468-3

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✦ Synopsis

it is shown that some open-shell SCF procedures exist in the literature, which do not always fulfill all necessary conditions for the energy to be stationary. The source of the error is the incorrect trentment,of the off-diagonal Lagrange multipliers. The consequences of this incorrectness are demonstrated by two simple examples.