[molpro-user] What goes into optconv?

Dr Seth Olsen s.olsen1 at uq.edu.au
Tue Jan 10 02:07:53 GMT 2006

Hi Molpro-users,

I've got a question about MolPro that I think is pretty fundamental. 
What exactly is optconv?  What goes into the quantity?  I'm particularly
interested with respect to it's use as a measure of convergence in
minimal energy conical intersection searches.  I've looked at the code
but I confess that I'm not the best at extracting a 'big picture' from
large scale FORTRAN code.  




Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


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