[DFTB-Plus-User] calculation of atomic spin constant
gjuhasz at gmail.com
Mon Jan 23 13:07:50 CET 2017
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.
Tokyo Insitute of Technology
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