[molpro-user] Syntax for constraints in SLAPAF
Dr. Seth Olsen
s.olsen1 at uq.edu.au
Mon Nov 27 22:43:05 GMT 2006
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I have been trying to optimize a geometry under constraint using SLAPAF
in Molpro. My optimization deck looks like:
This is supposed to keep two OH bonds equal to each other (the hydrogen
at the midpoint of a proton donor/acceptor pair). The constraint is not
enforced during the optimization, and the system relaxes dowards one of
the minima. I have attached my input deck for further reference. Is
there anyone on the list who can suggest what I might be doing wrong?
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