Subject: Re: CCL:optimizer/Transition States

From: Didier MATHIEU <[email-masked]>
Date: Mon, 26 Apr 1999 06:48:51 +0000

Dear Peter

> 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
cartesian space.

> 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.

Regards

-- 
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85