[DFTB-Plus-User] calculation of atomic spin constant

Bálint Aradi aradi at uni-bremen.de
Mon Jan 23 15:31:22 CET 2017

On 01/23/2017 01:07 PM, Gergely Juhasz wrote:
> Dear all,
> I am looking for the atomic spin constants for some elements (Ti, Ir)
> The documentation of DFTB+ refers to Dr. Kohler's PhD Thesis for some of
> the values, however the method of calculating such constants are not
> entirely clear from this reference. Is there a more detailed / English
> language reference how such calculation works? Are the software
> TWOCENT/SCFATOM  available for public use?

You can do it with any atomic code you like, as they are calculated with
ab-initio codes. Actually, we are planning to release them to the
public, but in contrast to DFTB+, their documentation is non-exisiting
and it is quite easy to make unnoticed mistakes. Therefore, they would
need some polishing, before we can release them to the public.

As for English literature, you could have a look at

Chem. Phys. 309, 23 (2005)

from the same author.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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