✦ LIBER ✦

Direct minimization of the energy functional in LCAO–MO calculations

✍ Scribed by R. Kari; B. T. Sutcliffe

Publisher: John Wiley and Sons
Year: 1973
Tongue: English
Weight: 568 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070304

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✦ Synopsis

Abstract

In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO‐MO‐MC‐SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed‐ and open‐shell problems as special cases.

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