Subject: Re: CCL:NLMO - Highest occupied NBOs are not at the beginning of the NBO list

From: "Stefan Fau" <[email-masked]>
Date: Wed, 24 Apr 2002 13:55:08 -0400

Hi Yubo,

it is a problem most often encountered with
transition metals: the program finds low
occupancy NBOs where it expects high
occupancy NBOs. Sometimes it helps to
reorganize the sequence of atoms in the
input: put the offending atom last in the
geometry specification. A convenient way
of doing that is to cut the LAST "standard
orientation" out of the optimization output
and convert it into xyz-coordinates. Shuffle
the lines and use it in the new input.

Stefan
______________________________________________________________________
Dr. Stefan Fau                    |      [email-masked]
University of Florida             |     (352) 392-6714
Quantum Theory Project
2341 NPB #92, P.O.Box 117200
Gainesville, FL 32611-7200