Subject: ONIOM and multiplicity

From: "olivier Maresca" <[email-masked]>
Date: Wed, 27 Nov 2002 12:03:53 +0100

Hi ,
we are performing ONIOM (b3LYP:UFF) calculations on
graphite compounds.
The low and the high level have not the same multiplicity and consequently the computation stops.
The problem arises from the UFF. Does anybody know how to :
wether specify two different multiplicities for the two levels or suppress the multiplicity test in the molecular mechanics computation.

Best Regards

Olivier