CCL: d-orbital populations for a transition metal

From: "Radoslaw Kaminski" <rkaminski.rk!=!gmail.com>
Subject: CCL: d-orbital populations for a transition metal
Date: Wed, 23 Mar 2011 13:59:45 -0400

 Sent to CCL by: "Radoslaw  Kaminski" [rkaminski.rk^^gmail.com]
 Hi All,
 I have calculated an electronic structure of my Ni complex using ADF package. I
 have also collected and fully analyzed the X-ray-derived electron density
 distribution based on the Bader's QTAIM applying the Hansen-Coppens formalism.
 From experiment I have obtained the d-orbital populations of Ni atoms in respect
 to some given coordinate system.
 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?
 Appreciate help very much.
 Regards,
 Radek