Dear all,

I want to estimate BSSE in a calculation for the adsorption on a metal
cluster with the ADF1999-program. First I did an unrestricted calculation
for the metal cluster with the adsorbed molecule. Then I substituted (in
the converged geometry) the molecule by ghost atoms and reran the
calculation to get a first part of the BSSE. This calculation exited after
CRPT12 with the messages:

 pp info: terminating timer atden
 pp info: terminating timer crtp12
 q-residu too large

As in the example Cr(CO)5+CO I tried using the metal cluster as a fragment.
This was not possible, since fragments have to be restricted.

How can I get an estimate for the BSSE with ADF1999?

Thanks,

Mark Saeys
University Gent
Received on 1999-06-28 14:24:07