Name
MANNEAL — Simulated annealing search for minima within an energy range
Description
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.
