Hi Dmitry,
The problem you hit is a test that was designed for regular QM
methods, and slipped through the cracks. DFTB does support d-orbitals.
To make sure your calculation completes, your best option is just
increase the size of MAX_VALENCE_ORBITALS in qmmm_module to 9, and it
should work.
However, notice that d-orbitals with DFTB have not been tested, so you
are advised to be very careful. Also, make sure to use the
trans-3d-0-1 parameter set from DFB.org for Fe.
Cheers,
Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7417
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Received on Thu Apr 01 2010 - 11:30:07 PDT
