[DFTB-Plus-User] spin coupling constants for B atom

[toufik esssakhri]

Thank you very much,
I wonder if there is some tool or could you, please, provide a way to calculate such parameters. I am interested on different types of molecules.
Best regards,
Toufik

________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Bálint Aradi <aradi at uni-bremen.de>
Envoyé : mardi 15 décembre 2020 14:55
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Objet : Re: [DFTB-Plus-User] spin coupling constants for B atom

Dear Taoufik,

please send your mails for the list to one email-address only
(dftb-plus-user at mailman.zfn.uni-bremen.de).

As for B: I obtained the following values (ss, sp, ps, pp)

-0.02727522 -0.02190305
-0.02190305 -0.01949372

Note: the spin constants are independent of the parameterization set as
they are calculated from the free (uncompressed) atom.

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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