[CP2K:7761] BSSE Calculation while using two copper types

S Ling lingsa... at gmail.com
Tue May 17 10:34:59 UTC 2016

Hi Chris,

There are three electronic configurations for the Cu2+ dimer in HKUST-1,
including closed-shell singlet, open-shell singlet (AFM) and open-shell
triplet (FM), see e.g.
http://pubs.rsc.org/en/content/articlehtml/2015/sc/c5sc01489a. The AFM and
FM states are very close in energy, but the closed-shell singlet has a much
higher energy. Currently, you have the closed-shell singlet state which is
the least stable configuration. Since this is not a CP2K-specific question,
we can have more discussions offline if you like.


On 17 May 2016 at 11:21, Chris Campbell <chris... at gmail.com> wrote:

> Thanks as always for the help. The BSSE energy makes alot more sense.
> Regarding the electronic configuration of Cu2+ you are right I have been
> having an issue with the triplet state, found some referencing saying the
> energies between singlet and triplet sate is pretty much the same,
> therefore hopefully the geometry but it is something I will have to work on.
> Many Thanks,
> Chris
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