Hello !

I'm trying to optimize an octahedrical iridium +3 hexaaquo complex with BP86
functional (ADF2000) with and without relativistic effects (IV basis set),
but the geometry doesn't convege. Some time ago I made the same optimization
with HF methods and I found stable structure...

Can somebody give me some good advices ? I think that the MO occupation
isn't stable during SCF cycle and this lead to structural convergence
problems...

Best regards at all from Switzerland.

                                        D. De Vito

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D. De Vito
Enseignant de Chimie et d'Informatique, Adjoint au Bureau de Gestion
Collège Rousseau
16A, Avenue du Bouchet
Case Postale 216
1211 Genève 28
Suisse
+4122 / 733.71.30 (Collège)
+4122 / 733.71.82 (Fax)

http://lcta.unige.ch/~devito (Page personnelle)
http://wwwedu.ge.ch/po/rousseau (Site officiel du Collège)

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Received on 2001-11-21 14:21:00