[molpro-user] Numerical geometry opt

Jason Byrd byrd at phys.uconn.edu
Tue Oct 21 21:52:38 BST 2008

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 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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