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Improved RGF method to find saddle points
Authors:Hirsch Michael  Quapp Wolfgang
Institution:Mathematisches Institut, Universit?t Leipzig, Augustus-Platz, Germany.
Abstract:The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points Quapp, W. et al., J Comput Chem 1998, 19, 1087] is further accelerated by a modification allowing an implied corrector step per predictor but almost without additional costs. The stability and robustness of the RGF method are improved, and the new version in addition reduces the number of gradient and Hessian calculations.
Keywords:saddle point  reduced gradient  gradient extremal  reaction path  continuous Newton method
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