Re: CCL:optimizer/Transition States
- From: Didier MATHIEU <mathieu (- at -) ripault.cea.fr>
- Organization: CEA - Le Ripault
- Subject: Re: CCL:optimizer/Transition States
- Date: Mon, 26 Apr 1999 06:48:51 +0000
> The idea is to interface the optimizer with a different program that
> I am using here in that I would require the source code
> (Fortran would be best).
Wouldn't the popular book "Numerical Recipes in Fortran" (Cambridge
University Press, by Press, Flannery et al.) match your need ? I used
routines of this book to perform local geometry optimizations and
simulated annealing in cartesian coordinates, including constraints.
To use a global search algorithm in internal coordinates, the main
difference, to me, is to care with the differential volume element in
internal coordinates if one wants to ensure uniform sampling in
> Different optimization routines/algorithms were obviously a plus.
I am specially concerned with OPTIMIZATION ALGORITHMS FOR TRANSITION
STATES. I know those implemented in Gaussian and Ampac, but would be
interested in getting a more exhaustive account (any review articles?)
about all such algorithms.
CEA - Le Ripault, BP 16
37260 Monts (France)