[Wien] Fermi-contact hyperfine fields

[pieper]

Dear Wien2k users,

I have a question about the Fermi-contact fields printed at the HFFnnn 
labels in the scf file.

Back in 2010 Peter Blaha advised in this mailing list that the 
Fermi-contact interaction can be underestimated at least for 3d-metals 
like Fe by 10 - 20%
[www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/msg02201.html] and 
Pavel Novak indicated that in his opinion it might be difficult to 
correct this misbehaviour by some suitable local or semi-local Vxc 
[www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/msg03011.html].

Since this was pre-NMR-package and at the beginning of hybrids I wonder 
wether the situation has improved in the meantime? The NMR-package as I 
understand it calculates shielding current distributions so I don't 
expect it improves on Fermi-contact fields - is that correct? And is 
there a way to get improved values from hybrids that I am unaware of?

Best regards,

Martin Pieper


-- 
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564