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Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian

✍ Scribed by Ioannis N. Ragazos; Michael A. Robb; Fernando Bernardi; Massimo Olivucci

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 650 KB
Volume: 197
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85758-3

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✦ Synopsis

A method is presented, in the context of MC-SCF theory, for the optimization of the lowest energy point of a conical intersection of two potential energy surfaces that does not require the use of Berry's phase condition. The technique uses existing methodology of quantum chemistry (analytical gradients) and does not require the determination of the Lagrange multiplier. The signiticance of the two constraints is discussed and a numerical demonstration is given.