[CP2K-user] Broken Symmetry and MULTIPLICITY

[oh... at chem.uni-sofia.bg]

Dear all, may someone advice me on the following.

I want to get the proper antiferromagnetic coupling of two Cu2+ ions in 
a bimetallic complex. For this purpose I use the &BS subsection. Mu 
question concerns the MULTIPLICITY keyword in this case. What should be 
the  MULTIPLICITY in this case? If I specify only  MULTIPLICITY 1, which 
is the actual spin state, cp2k will do non-spinpolarized calculation, 
which is not the  case.  That is why I use UKS  T  and MULTIPLICITY 1. 
Is that correct setting?

Best regards,

Petko