[CP2K-user] [CP2K:14317] Broken Symmetry and MULTIPLICITY

oh... at chem.uni-sofia.bg oh... at chem.uni-sofia.bg
Mon Nov 30 10:05:27 UTC 2020


Dear Matthias, thank you! I  wanted to be sure I do not make mistake.

Petko

On 30.11.20 г. 12:03 ч., Krack Matthias (PSI) wrote:
> Dear Petko
>
> Yes, I think so.
>
> Matthias
>
> -----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,
>
> Petko
>
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