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

[Gergely Juhasz]

Thank you fro the link and the comments.
Best regards,
Gergely

On Mon, Jan 23, 2017 at 11:31 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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,
>
>   Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
>
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