[DFTB-Plus-User] Magnetic moment calculation
supriya saha
supriyasaha.chem at gmail.com
Mon Jul 9 06:10:57 CEST 2012
To DFTB+ users
,
I have a quarry related to magnetic moment calculation.
I study a passivated ZnO cluster which contain ~400 atoms and ~2000
electrons and in my system there is no unpaired electron.
Now my question is-
1. How I calculate whether the system is magnetic or not?
2. If magnetic then what is the magnetic moment of the overall system?
With best regards,
SS.
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