Could you be more specific about the convergence ?
Do you mean convergence of the SCF, or of the geometry ?

In the former case, it isn't probably a QM/MM issue, but a general ADF
SCF-convergence issue,
for which you can find more information in the user manual (how to try to
solve it).

In the latter case, is the problem in the geometry convergence of the MM
system,
or the QM system ?

Again in the latter case, this might not be a QMMM issue, but a general ADF
issue,
for which you can find hints in the user manual.

If the problem lies in the optimization of the MM system, which optimizer
do you use ?
BFGS, Steepest Descent or Conjugate Gradient ?

At 01:54 PM 11/8/2002 +0900, you wrote:
>Dear all,
>
>I would like to know if anyone has been successful in calculating
>actinides/lanthanides-ligand complexes using ADF QM/MM. I found it is
>difficult to get convergent. Any comments or suggestions are welcome.
>
>Tianxiao Yang
>
>Department of Quantum Engineering and Systems Science
>University of Tokyo

-----------------------------------------------------------------
dr. Marcel Swart

Organische en Anorganische Chemie
Faculteit der Exacte Wetenschappen
Vrije Universiteit Amsterdam
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

F +31-(0)20-4447488
E swart_at_chem.vu.nl
W http://go.to/m.swart
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Received on 2002-11-08 12:47:02