[molpro-user] Syntax for constraints in SLAPAF

[Dr. Seth Olsen]

An embedded and charset-unspecified text was scrubbed...
Name: warning1.txt
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20061128/00411d3c/attachment.txt>
-------------- next part --------------

Hi Molpro-users,

I have been trying to optimize a geometry under constraint using SLAPAF 
in Molpro.  My optimization deck looks like:

{optg,gauss,method=slrf
constraint,0.0,bond,atoms=[19,11],-1.0,bond,atoms=[19,10]}

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?

Cheers,

Seth