[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.


More information about the DFTB-Plus-User mailing list