MANNEAL — Simulated annealing search for minima within an energy range
The MANNEAL method locates a set of stationary points on a potential energy surface by a procedure employing a mixture of non-local simulated annealing and gradient minimization MANNEAL differs from ANNEAL in that it searches only within a specified energy range (the “crenel”) and uses gradient minimizations rather than energy minimizations. This allows location of transition states as well as minima. See Chapter 13, Simulated Annealing for discussion of the use of this method as well as an explanation of the dedicated keywords used in the annealing procedure. By default, TRUSTG is used in the quenching phase but TS can be used to override this default. LTRD may also be specified for a subsequent quenching phase using a full Hessian. The gradient norm is minimized and is the search criterion for MANNEAL. LTRD may be used with MANNEAL in the search for gradient minima.
Copyright © 1992-2013 Semichem, Inc. All rights reserved.