Dear All,

I encounter some difficulties when running a geometry optimization on
organometallic complexes containing chelating ligands such as bipirydines.
The SCF procedure converges without trouble, but the research of the ground
state geometry never ends up (cartesian coordinates, no constraints, starting
geometry : Xray structure, quite large HOMO-LUMO gap). The total energy
oscillate (up to 0.50 eV). I have tried to minimize the changes in the the
cartesian coordinates between each step (STEP RAD=0.05), without success. Is
there another procedure than the analytical gradient method implemented by
Verluis and Ziegler (Verluis, Ziegler, Chem Phys 88 (1988) 322) than can be
used in ADF which can better follow the potential energy surface.

Thanks in advance for your kind help,

Karine

-- 
Event : International Symposium on Molecular Materials and Organometallic
	Rennes, May 12 - 14, 2004
	http://molmat.univ-rennes1.fr/
--
Karine Costuas, chargée de recherche
Laboratoire de Chimie de Solide et Inorganique Moléculaire
UMR CNRS 6511, Institut de Chimie de Rennes
Université de Rennes 1