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

Gergely Juhasz gjuhasz at gmail.com
Mon Jan 23 13:07:50 CET 2017

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?
Thank you for your kind help.
Best regards,
Gergely Juhasz
Tokyo Insitute of Technology
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170123/602fa36f/attachment.html>

More information about the DFTB-Plus-User mailing list