Hello,

I would need some help concerning calculations using broken
symmetry methodology. The adf manual treats the problem of N2+
but I would like to calculate bisnuclear organometallic compounds.
I have some troubles when I use keeporbitals because I got some
low-energy vacant orbitals. When I let the SCF without constraint
the electron smearing is applied leading to non aufbau occupations.
Does anyone have some experience concerning this problem. It would be
very helpful if I could get an example of input file. I have more than
 one atom type, and I want only to change the start potential of the
metallic atomic fragments but I am not sure that I use correctly the
modifystartpotential key.

Thank you very much for your help

Karine COSTUAS
Ph.D student, theoretical chemistry group, LCSIM
Universite de Rennes 1
Received on 1999-12-02 19:03:20