Subject: Re: CCL:Constrained geometry optimisation with GAUSSIAN98

From: "Nathaniel O.J. Malcolm" <[email-masked]>
Date: Fri, 20 Dec 2002 14:42:33 GMT

Jos,

If you want to do a proper constrained optimisation in Gaussian you
are much better off using a Z-matrix and Opt=Z-Mat then setting the
required dihedrals as constants. As far as I understand it the
constraints withing the delocalised internal coordinates can only be
applied in a approximate way due to the converstion between cartesian
and the redundant internal coordinate sets.

Noj

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