> Dear all : > 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 . > How could I use command to do this ? >
In a rough tuning, you can influence spin moment; your two cases have different spin, so with a bit of luck you'll get the right coordination stabilized in one or another case. In a more sophisticated tuning, you can prepare density matrix, addressing each of d st
