CCL: d-orbital populations for a transition metal

 Sent to CCL by: "Nuno A. G. Bandeira" []
 On 23-03-2011 18:59, Radoslaw Kaminski rkaminski.rk* wrote:
 Is it possible somehow to extract information of d-orbital populations from
 calculations? I was thinking that it could be related to Mulliken population
 scheme or NPA. How it would be related to my chosen coordinate system?
I don't understand your problem. You can extract d orbital populations
 from any ADF calculation.
 Nuno A. G. Bandeira, AMRSC
 Departamento de Química Física i Inorgánica
 Despatx 207, N4 - Universitat Rovira i Virgili
 Campus Sescelades, Carrer Marcel.lí Domingo
 43007 Tarragona - SPAIN