[CP2K:679] atomic charges

Teodoro Laino teodor... at gmail.com
Mon Feb 4 22:22:34 CET 2008


Ciao Ali,

here it is:

Electrostatic decoupling of periodic images of plane-wave-expanded  
densities and derived atomic point charges

J. Chem. Phys. 103, 7422 (1995);

http://dx.doi.org/10.1063/1.470314



Teo

On 4 Feb 2008, at 22:15, Ali wrote:

> 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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