[Wien] Mulliken population

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Oct 16 14:24:28 CEST 2008


There's no Mulliken population in WIEN2k.
We have partial charges within atomic spheres instead.

Donghui Guo schrieb:
> Dear all,
> 
> Is there anyone can tell how to check/calculate Mulliken population?
> I didn't find it in usersguide.      
> Thank you!
> 
> Best regards, 
> Yours, 
> Donghui Guo
> 2008-10-16
> 
> 
> ************************************************
> Donghui Guo 
> Catalysis Research Center (CRC)
> Hokkaido University
> 21-10 Kita, Sapporo 001-0021
> Japan
> dhguo at cat.hokudai.ac.jp
> TEL: +81-11-706 9114 (office)
> ******************************************************
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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