A comment to the nudged elastic band method

J Comput Chem. 2010 Oct;31(13):2526-31. doi: 10.1002/jcc.21540.

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.

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