The ABINIT Users Mailing List ( CLOSED )

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

nh nh wrote:
> Dear Abinit Users!
> I like to calculate Fukui function on Abinit code!
> Could I do this with Abinit code?
I think so but the code won't do it directly. For nucleophilic or 
electrophilic Fukui functions you can compute the AIM charges using the 
AIM module and you can examine the hardness or group electronegativity 
by looking into the HOCO/LUCO energies at several k points i.e. the band 
structure.  The local hardness/softness may also in principle be 
computed with this data using the approximations in Pearson's book.

The hardness/softness should be averaged over the k points used unless 
the highest valence band is flat.

Regards,

--
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
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