[CP2K-user] [CP2K:14316] Broken Symmetry and MULTIPLICITY
Krack Matthias (PSI)
matthi... at psi.ch
Mon Nov 30 10:03:05 UTC 2020
Yes, I think so.
Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von oh... at chem.uni-sofia.bg
Gesendet: Montag, 30. November 2020 10:57
An: cp... at googlegroups.com
Betreff: [CP2K:14316] Broken Symmetry and MULTIPLICITY
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?
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