This thread is locked.Only browsing is available.
Top Page > Browsing
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
e
Page: [1]