Question about Charged Molecule

[Florian Schiffmann]

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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