A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods.
A driver program for carrying out nudged elastic band optimizations of minimum energy reaction pathways is described. This approach allows for the determination of minimum energy pathways using only energies and gradient information. The driver code has been interfaced with the GAUSSIAN 98 program. Applications to two isomerization reactions and to a cluster model for H(2) desorption from the Si(100)-2 x 1 surface are presented.
Alfonso
Dominic R
DR
Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
Jordan
Kenneth D
KD