Convergence problems in XAS calculations

Johannes Niskanen johannes... at gmail.com
Mon May 27 09:16:29 CEST 2013


Dear all,

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?

Best regards,
Johannes Niskanen
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