Question about Charged Molecule

[Yiming Yang]

Dear FLo,

Thank you for your advices.

Actually, I am using DFT methods. So, I will try to change something as you 
said.

Yiming

On Sunday, April 20, 2014 9:04:50 PM UTC+2, Florian Schiffmann wrote:
>
> Hi Yiming,
>
> if you are using DFT the charge will be localized whereever the lowest 
> energy solution requires it to be. In GGA DFT it is likely that there is 
> some charge transfered to the surface. using hybrid functionals, you should 
> get more localized solutions by increasing the ammount of exact exchange. 
> You can enforce artificially localized solutions by using constraints 
> (MULLIKEN or DDAPC) but they are not pysically meaningful.
>
> FLo
>
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