[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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Hi Molpro-users,

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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