The ABINIT Users Mailing List ( CLOSED )

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

Andrey Khavryuchenko wrote:
> Hi!
> What is the proper way to calculate isolated, non-periodic system?  How can
> I define, then, it's charge and multiplicity?

You must first define your model with 1 k point.

kptopt 0
nkpt 1

Consult the pdf manual (v. 4.33) and search for the strings 'occupation' 
and 'charge'. Something is bound to come up.

Also you may want to consider the appropriateness of using planewaves as 
a suitable basis set. It may take a lot longer than using "normal" basis 
sets for molecular models for the same level of accuracy. I can 
recommend NWChem and GAMESS which are for free and commercially ADF, 
Gaussian and Turbomole. ADF is especially intuitive for chemists and 
Turbomole has the fastest routines for cutting corners in lengthy 
Coulomb and exchange integrals. Gaussian is an old dynosaur that has the 
advantage of being ecclectic.

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
--