Dear ADF users,
I have tried to optimize some aqueous complexes of lanthanides but I have
faced some problems. To obtain convergence, the KeepOrbitals feature must
be applied otherwise I can go further than the first optimization cycle.
Unfortunetely, the way MOs are then filled is wrong. If I restart the
calculation by specifying the MOs occupation explicitely, it does not
change anything. If I turn off the keeporbitals feature, I still can't
reach convergence. I also made some tests with the SMEARQ option without
any improvement.
My starting point seems good because it comes from a previous optimization
with Gaussian that has the right occupation and the geometry is close to
the experimental one.
Have anybody already faced the same problem or have an idea about what to do?
Best regards,
Laurence PETIT

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Laurence PETIT
DRFMC/SCIB/RI
CEA Grenoble
17 rue des Martyrs
38054 Grenoble cedex 9 (France)
   Tel: (33) (0) 4.38.78.35.78
   Fax: (33) (0) 4.38.78.50.90
   E-mail: laurence-petit_at_enscp.fr
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Received on 2005-06-08 11:02:56