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A comment to the nudged elastic band method

✍ Scribed by Wolfgang Quapp; Josep Maria Bofill

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
271 KB
Volume
31
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. Β© 2010 Wiley Periodicals, Inc. J Comput Chem, 2010

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