Convergence problems in XAS calculations
johannes... at gmail.com
Mon May 27 09:16:29 CEST 2013
I am doing XAS calculations with the half hole TP approximation for a
molecule in water. I am using a Dunning's basis for the active site and
MOLOPT basis set for the rest of the atoms, to avoid linear dependencies in
the basis set.
However some 10% of my calculations (snapshots from MD) do not converge. As
I am reading the manual, I can find a couple of options in the XAS
calculation and very many in the SCF section. However I seem to be unable
to converge the calculations with anything I have tried.
What kind of options/method do you suggest to use in XAS calculations for
the best possible convergence? Could one approach the calculation first
with the default method and then with the pressumably more costly one for
the snapshots for which SCF does not converge?
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