atomic charges

[Ali]

Great thanks Teo.

How would you rank the quality of these charges compared to Mulliken
and RESP or does it really depend on the system being looked at?

Ali
On Feb 4, 4:22 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> 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.