A comment to the nudged elastic band method

: 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 don’t 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. Key words: Potential energy surface; reaction path following; potential force; projected gradient; Newton trajectory; gradient extremal; tangent search concept

• Type: Journal
• Year: 2010
• Where: JCC
• Authors: Wolfgang Quapp, Josep Maria Bofill
• Keywords: JCC 2010, Minimum Energy Path, Reaction Path, Reaction Path Concept