[CP2K:681] Re: atomic charges

Teodoro Laino teodor... at gmail.com
Mon Feb 4 23:06:30 UTC 2008

Hi Ali,

a rank is difficult.. the system and the usage, that you may want to  
do of these charges, can let you prefer the ones or the others.
Have a look at the Bloechl paper.. He also compares DDAP with RESP  
charges. This may help you in your final decision.


On 4 Feb 2008, at 22:27, Ali wrote:

> 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.
> >

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