[Pw_forum] comparing gaussian03 with pwscf

[Paolo Giannozzi]

On May 3, 2008, at 1:25 , JAIME GUSTAVO RODRIGUEZ ZAVALA wrote:

> When analyzing the endohedral La at C60 molecule I
> obtain, using the gaussian03, a charge transfer from
> the La atom to the C60 cage, leaving the La atom with
> a charge of +2.12. However the pwscf charge
> calculation (with the La.pw91-nsp-van.UPF) gives also
> a charge transfer from the La atom to the C60 cage,
> but leaves the La atom with a charge of +1.08. Is this
> a natural difference between gaussian03 (natural
> population analysis) and pwscf (Lowdin analysis)?

hard to say. How well do electronic structures with gaussian
and with plane waves compare? if they are similar, maybe
the difference is in the different procedure to assign charges
to atoms. 1 electron difference look large, though. Maybe
one should see what happens is simpler systems.

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222