A Genetic Algorithm based technique for locating first order
  saddle points on Complex Potential Energy Surfaces
  of Lennard Jones Clusters using a gradient only recipe

Pinaki Chaudhury, S.P. Bhattacharyya, W.Quapp

Department of Physical Chemistry
Indian Association for the Cultivation of Science
Jadavpur,Calcutta - 700032
INDIA

Mathematical Institute, Leipzig University
Augustusplatz, D-04109 Leipzig, GERMANY


Abstract:
The present paper proposes and tests the workability of a GA based search
technique for locating first order saddle points on the 
potential energy surfaces of Lennard Jones clusters (LJ_n) with n <= 30.
A modified objective function using gradients only is used to locate
the saddle points. The cost effectiveness of the proposed method 
vis-a-vis that of an earlier formulation, where explicit determination 
of Hessian eigenvalues was required, is demonstrated.
The method could be useful in the construction and analysis of reaction 
paths in complex systems.