The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Huiyong Deng wrote:
> Nuno A. G. Bandeira,
>  
> Having read your explation about Mulliken population , however, I still 
> don't know whether the Abinit can perform the  Mulliken population 
> calculation. My questions is: 
> How to perform the Mulliken population calculation using the 
> Abinit?Thanks you!

Dear Huiyong Deng

I think Matthieu Verstraete's answer yesterday was blatant and to the 
point. There's no such feature as I suspected, unless you tamper with 
the source code. The MO coefficients and overlap matrix are simply off 
limits.


--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--