[molpro-user] Numerical geometry opt

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Wed Oct 22 08:51:49 BST 2008

optg computes the numerical gradients needed for the geometry  
automatically. And if cartesian coordinates are used in the input, it
generates and uses symmetric displacement coordinates, which minimizes
the effort. It also uses a model hessian and other tricks for geometry
optimizations. All this is not available in minimize, and this is  
not recommended for geometry optimizations.
Joachim Werner
Am 21.10.2008 um 22:52 schrieb Jason Byrd:

> Molpro users,
> Are there any computational/numerical advantages to doing numerical
> geometry optimizations with optg verses the minimize call?  I saw some
> differences in method and such but it was not clear from just the  
> manual
> which would be best for geometries.
> Jason
> -- 
> Jason Byrd
> Graduate Student
> Department of Physics
> University of Connecticut U-3046
> 2152 Hillside Road
> Storrs, CT 06269-3046
> Office: P209 Tel: 860-486-3484
> Email: byrd at phys.uconn.edu
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