[molpro-user] failure to understand GAUSSIAN option to OPTG
Dr. Seth Olsen
s.olsen1 at uq.edu.au
Fri Jun 9 05:50:08 BST 2006
Hi Molpro-Users,
I am running into a problem with OPTG in v.2006.1. Particularly, it
doesn't understand the 'Gaussian' option to set the convergence
criteria. I have tried both 'optg,gaussian' and 'optg,gaussian=.t.'.
The program crashes during the initial input scan. Is this a bug? The
manual indicates that the option should still work.
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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