[Pw_forum] Quetion

[Axel Kohlmeyer]

On 5/22/06, H.S.Domingos <hsd22 at hermes.cam.ac.uk> wrote:
> Dear all,
>
> at the risk of sounding very stupid I would like to ask if you could
> please tell me how the program defines total magnetization and absolute
> magnetization in colinear and non-colinear spin dependent calculations ?
>
> I am confused, in particular, about the meaning of absolute magnetization.

helder,

total magnetization is the integral over the difference between alpha
and beta spin electron densities, whereas the absolute magnetization is
the corresponding integral over the _absolute_ of the difference.

consider two hydrogen atoms quite far apart: now in the singlet-like
configuration your total magnetization would be 0 but the absolute magnetization
would be  2, in the triplet-like configuration both would be 2.0.

in case of a hydrogen molecule, however, both would be 0.0.

best regards,
    axel.
>
> Thank you very much in advance.
>
> Best regards,
>
> Helder
>
> =======================================================================
> |  Dr. Helder S. Domingos                                             |
> |                                                                     |
> | INESC Microsyst & Nanotechnol, Lisbon, P-1000 Portugal              |
> | and                                                                 |
> | R&D unit for  Molecular Chemical Physics                            |
> | Chemistry Department, University of Coimbra                         |
> =======================================================================
>
>
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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