✦ LIBER ✦

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces

✍ Scribed by Anglada, Josep Maria; Bofill, Josep Maria

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 193 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199706)18:8<992::aid-jcc3>3.0.co;2-l

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✦ Synopsis

We present a method for the location and optimization of an intersection energy point between two potential energy surfaces. The procedure directly optimizes the excited state energy using a quasi-Newton᎐Raphson method coupled with a restricted step algorithm. A linear transformation is also used for the solution of the quasi-Newton᎐Raphson equations. The efficiency of the algorithm is analyzed and demonstrated in some examples.