✦ LIBER ✦

An updated Hessian formula for optimizing transition structures which explicitly contains the potential structure of the desired transition vector

✍ Scribed by Joseph Maria Bofill

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 393 KB
Volume: 260
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00876-7

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✦ Synopsis

A formula for updating the Hessian matrix during the geometry optimization of first-order saddle points is reported. The updating formula contains explicitly the desired transition vector which, in principle, warrants the correct convergence. The mathematical structure of this formula is close to the Murtagh-Sargent-Powell formula used in the location of transition structures. A sketch of the algorithm and examples are reported.