Katrin,

NMR calculations with point charges present should definitly work with
the EPR program. However, in this case you'll be restricted to
non-relativistic or scalar Pauli approaches.

Serguei

On Wed, 21 May 2003, katrin spiegel wrote:

> Hi everybody
> I'm trying to do calculations with an external potential made up of
> point charges using the keyword EFIELD. After a single point
> calculation (which works), I want to calculate NMR shifts (with the NMR
> program).
> I get the following error message:
>
> Inconsistent nr. of ChargeTypes
>
> Is it possible to do NMR calculations including an external potential?
> Do I have to include some special keywords to make it work?
>
> thanks
>
> katrin
>

---
Dr. Serguei Patchkovskii
Tel: +1-(613)-990-0945
Fax: +1-(613)-947-2838
E-mail: Serguei.Patchkovskii_at_nrc.ca
Coordinator of Modelling Software
Theory and Computation Group
Steacie Institute for Molecular Sciences
National Research Council Canada
Room 2011, 100 Sussex Drive
Ottawa, Ontario
K1A 0R6 Canada