Improved RGF method to find saddle points |
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Authors: | Hirsch Michael Quapp Wolfgang |
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Affiliation: | Mathematisches Institut, Universit?t Leipzig, Augustus-Platz, Germany. |
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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. |
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Keywords: | saddle point reduced gradient gradient extremal reaction path continuous Newton method |
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