[Wien] Charge Transfer

[Peter Blaha]

One method is Baders "atoms in molecules" and you can run the   aim  program.

Am 07.11.2012 06:29, schrieb Mojtaba Zareii:
> I want to calculate how many charges do transfer from the Ni atom to
> La atom in LaNi5 compound (to study bonding effects between these
> atoms).
> How can I find it? Which file do present it?
>   Thank you
> S.M.Zareii
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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