[Smeagol-discuss] How to calculate charge transfer?

[Ivan Rungger]

Hello Yosida,

the simplest way to calculate charge transfer I think is either by using the
Mulliken populations (using the writemulliken option) or else by performing
a Bader analysis (here one needs to save the charge density in real space
and then use some external tool to do the postproceessing; there are a few
tools to do this specified in the archives of the siesta mailing list).

Cheers,

Ivan

2009/11/30 Yo Yosida <yosida.p at hotmail.com>

>  Dear Smeagol Team
>
>  Could you please suggest me how can I calculate charge transfer in
> SMEAGOL?
>
> Thank you in advance.
>
> Best,
> Yosida
>
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