[DFTB-Plus-User] calculation of atomic spin constant
gjuhasz at gmail.com
Mon Jan 23 16:39:07 CET 2017
Thank you fro the link and the comments.
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,
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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