[CP2K-user] [CP2K:14316] Broken Symmetry and MULTIPLICITY

Krack Matthias (PSI) matthi... at psi.ch
Mon Nov 30 10:03:05 UTC 2020

Dear Petko

Yes, I think so.


-----Ursprüngliche Nachricht-----
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?

Best regards,


You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1ebe18da-1f28-53dc-e4e8-2f70afbf90ee%40chem.uni-sofia.bg.

More information about the CP2K-user mailing list