Hello dear colleagues users,
 That makes one year that I have start has to make
calculations in ADF2000.02 then ADF2002.02 on a series of
actinide compounds.
 In the case of the closed shell, calculation converges to
give a fundamental géometries whereas in the case of opened
shell, the situation becomes particularly complex.
 In particular, when they are complexes of Uranium with
orbital 5f partially occupied. Therefore I have procede
with a calculation of optimization according to several
stage, by KeepOrbitals, occupation specified (Aufbau=N) and
finally a calculation unrestricted but in without
results.
 I still saw calculation in SlaterDeterminant for the
energy multiplet state and it is not obvious.
 Then I request any person interested to get informations
if it had a similar calculations on large complexes or any
other possible solution.
Thank you
Dr. Belkhiri Lotfi University Constantine
Chemistry laboratory of the Materials.
Algeria
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Received on 2002-09-24 11:00:34