WOLFGANG  QUAPP

Mathematical Institute,  University of Leipzig
Johannisgasse 26, Postfach 10 09 20
D-04009 Leipzig,  Germany

quapp@uni-leipzig.de 


 JOSEP MARIA BOFILL

Departament de Qu'imica Organica,
Institut de Qu'imica Teorica i Computacional (IQTCUB),
Universitat de Barcelona, Mart'i i Franques, 1-11,
08028 Barcelona, Catalonia, Spain



Title:
A Comment to the Nudged Elastic Band Method


 Submitted to:  Journal of Computational Chemistry  2010 


Abstract:
The minimum energy path (MEP) is an important reaction path concept of
theoretical chemistry, and the nudget elastic band (NEB) method with 
its many facets is a central method to determine the MEP.
We demonstrate in this comment that the NEB usually does not lead to a
steepest descent pathway (as always assumed).
In contrast, as long as it is used without spring forces, it leads to a
gradient extremal.