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A reduced‐restricted‐quasi‐Newton–Raphson method for locating and optimizing energy crossing points between two potential energy surfaces
Author(s) -
Anglada Josep Maria,
Bofill Josep Maria
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199706)18:8<992::aid-jcc3>3.0.co;2-l
Subject(s) - energy (signal processing) , newton's method , potential energy , mathematics , computer science , mathematical optimization , algorithm , mathematical analysis , physics , classical mechanics , statistics , quantum mechanics , nonlinear system
We present a method for the location and optimization of anintersection energy point between two potential energy surfaces. Theprocedure directly optimizes the excited state energy using aquasi‐Newton–Raphson method coupled with a restricted step algorithm.A linear transformation is also used for the solution of thequasi‐Newton–Raphson equations. The efficiency of the algorithm isanalyzed and demonstrated in some examples. © 1997 John Wiley &Sons, Inc. J Comput Chem 18 :992–1003, 1997