[molpro-user] What goes into optconv?

[Dr Seth Olsen]

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.  

Cheers,

Seth



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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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