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@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@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
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