Dear all :
I have one question about siesta.
I used siesta 2.0 version and system is a Ru
complex(Creutz-Taube ion) which has two redox site on
Ru atom.
One is 4d^6 :
t2g(dxy + dyz + dxz) was supposed to be 6
electrons,
eg(dz2 + dx2-y2) was supposed to be zero .
And the other one is 4d^5 :
t2g was supposed to be 5 electrons ,
eg was supposed to be zero .
---- ---- eg
--||-- --||-- --||-- t2g ===> 4d^6 case
---- ---- eg
--||-- --||-- --|-- t2g ===> 4d^5 case
How could I use command to do this ?
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