Subject: summary: ONIOM and multiplicity

From: "olivier maresca" <[email-masked]>
Date: Sun, 1 Dec 2002 22:24:34 +0100

Hi, 
my question was:
> 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

the multiplicity of each layers in the case of an ONIOM computation can be specified in the line related
to the charge and multiplicity in the input. For example

0  1  0  3

the high level is a  neutral singlet and the low level a neutral triplet.

I would like to thank for their help:
Nicolas Ferré, Douglas J. Fox, James Kubicki and Ataualpa Albert Carmo Braga.

Olivier Maresca
Domaine de la Bastide Bat A
1 traverse Cazeneuve
13012 Marseille
06 22 97 44 71