Dear all,

I performed an optimization of metal hydride cluster (charge=4,
multiplicity=1) toward minimum. Although SCF converged, the fit is bad (fit
is not very accurate). The updated geometry went wrong and resulted in one
strange M-H bond length of 0.3 Angstrom. The final geometry, of course,
failed to converge. The Pauli repulsion might be collapsed. I also tightened
the converge criterion to be E=1e-4 and Grad=1e-4. The integration was
also increased correspondingly to be 6.0. However, no better result was
obtained.
 To check the occupation of the start point, single-point energy calculation
showed that the occupation followed the aufbau principle, which is the
ground state configuration.

ADF 2004.01 was used for the above run.

Any comments to the above issues would be very appreciated.

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Yi LUO, Ph.D.
Organometallic Chemistry Laboratory
RIKEN (The Institute of Physical and Chemical Research)
2-1, Hirisawa, Wako, Saitama 351-0198, Japan
E-mail: yi_luo_at_riken.jp
TEL: +81-48-467-9391
Fax: +81-48-462-4665
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Received on 2004-12-03 07:16:12