Producing desired spin state |
- Date: 2013/02/27 17:40
- Name: Tamal Goswami
<tamal_goswami@yahoo.com>
- Dear Dr. Ozaki,
I am trying to do transport calculation in a metal complex. It has four unpaired electrons and I gave the initial spin densities accordingly. But when I am doing the NEGF calculation of the molecule (central region), it shows no spin polarization. The geometry was taken from a .cif file. Please suggest what to do.
Sincerely,
Tamal
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