atomic charges

Ali RNAlo... at
Mon Feb 4 21:15:52 UTC 2008

Dear CP2K Users,

I am looking to analyze some atomic charges from my AIMD simulation of
thymine in water. While the Mulliken Charges are automatically
generated, they are always questionable with regards to whether one
can trust them or not.

Can anyone comment on the accuracy of DDAP charges (density derived
charges) that can also be outputted in CP2K? I would assume that they
are a lot more accurate than Mulliken Charges. I have tried searching
the literature but can't find a good source that validates and tests
these atomic charges. If anyone can refer me to appropriate literature
that would also be great.


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