Hi, All

     It's strange that the job of optimizing ScCO employing PBE functional
is always failed in ADF2005.01 because of severe SCF converging problem
while easily completed in Gaussian 03. Other XCs(such as BP, PW91,
BLYP)which have also been tested in ADF are all competent for this
calculation. While testing PBE, I have tried various ways , including
decreasing mixing value, applying damping-diis skill introduced in the
manual, using lshift parameter,etc, yet cannot get any positive sign of SCF
convergence.

     The initial geometry of ScCO is linear conformer with Sc-C bond
of 2.07angstrom and C-O bond of
1.08angstrom, got from this literature-- J. Phys. Chem. A 1999, 103,
2964-2971.

     Could anyone do me a favor to test the PBE on ScCO again ?
     Thank you in advance.

Best regards,

Alvin

--
so let us be up and doing
with a heart for any fate
still pursuing and still achieving
learn to labor and to wait