Hi,
this message refers to either a non-aufbau configuration or a situation
in which not all orbitals have occupation numbers of 2 or 0.
The CPL module cannot presently hande these cases. Before you run the
calculation you have to make sure that neither of them applies to your
molecule.
The program does a number of internal checks in order to find out if the
occupied-virtual orbital pairs have been correctly assigned. It is most
likely a non-aufbau configuration that causes it to abort at this point.

Best regards,
Jochen

--------------------------------------------------
 Dr. Jochen Autschbach

 Department of Chemistry
 University of Calgary
 2500 University Drive, N.W.
 Calgary, Alberta, Canada
 T2N 1N4

 EMail : jochen_at_cobalt78.chem.ucalgary.ca
 Phone : (+001)-(403)-220-8204
 FAX : (+001)-(403)-289-9488
 WWW : http://www.cobalt.chem.ucalgary.ca/group/
--------------------------------------------------

On Mon, 29 Apr 2002, David Bryce wrote:

> Hello All,
>
> I am running a calculation of spin-spin coupling tensors using the CPL module.
> Right after the beginning of the "SCF routine for spin-spin coupling" part of
> CPL, I get the error:
>
> N M R E X I T
> pp info: terminating timer - zso p
> pp info: terminating timer - zso
> occupation in error: sopt1
>
> What does this error mean?
>
> Thanks
> Dave Bryce
>
>
Received on 2002-05-14 16:30:08