Dear Colleagues,

I am using ADF1999 for calculations on metal clusters. I would like to
calculate the BSSE for the system I am studying. I am using Pt atoms with a
frozen core and unrestricted (spin polarized) clusters. If I want to
calculate BSSE ADF needs a core potential file, also for the ghost atoms.
How can I create this?
Secondly I have to use fragments for the non-ghost atoms (e.g. the
Pt-cluster). Since this cluster has a spin multiplicity of 2, it is
unrestricted.

How can I calculate the BSSE for this system?

Sincerely,

Mark Saeys
Universiteit Gent
Received on 1999-07-14 10:41:19