New Algorithms for Global Optimization and Reaction Path Determination.


We present new schemes to improve the convergence of an important global optimization problem and to determine reaction pathways (RPs) between identified minima. Those methods have been implemented into the CAST program (Conformational Analysis and Search Tool). The first part of this chapter shows how to improve convergence of the Monte Carlo with… (More)
DOI: 10.1016/bs.mie.2016.05.030