A comment to the nudged elastic band method |
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| Authors: | Wolfgang Quapp Josep Maria Bofill |
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| Institution: | 1. Mathematical Institute, University of Leipzig, Johannisgasse 26, Postfach 10 09 20, D‐04009 Leipzig, Germany;2. Departament de Química Orgànica, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1‐11, 08028 Barcelona, Catalonia, Spain |
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| Abstract: | The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to determine the MEP. We demonstrate in this comment that the NEB does not have to lead to a steepest descent pathway (as always assumed). In contrast, as long as it is used without spring forces, it can lead to a gradient extremal. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 |
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| Keywords: | potential energy surface reaction path following potential force projected gradient Newton trajectory gradient extremal tangent search concept |
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