SIC does not converge
jochenc... at googlemail.com
Thu Jun 12 11:50:02 UTC 2008
I'm trying to calculate partial charges for an ionic system (Cl and an
organic cation) and as a first test I tried to find out what charges
they have in a dissociated state (distance in my simulation about 10
Angstroms). Unfortunately I always find a charge of about -0.7 on the
Cl. My guess is that this might be due to self-interaction and so I
added the keywords
to my input (using UKS). Unfortunately, the wavefunction does not
converge anymore (at least not after about 500 steps), neither with OT/
DIIS or OT/CG or OT/SD nor without OT. I also tried different initial
guesses (atomic, random, restart from calculation without SIC). I have
the same problems with SIC_METHOD MAURI_US and with SIC_METHOD AD.
Is there any severe mistake in my settings? Any ideas?
Thanks for your help!
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