[CP2K:6863] Broken Symmetry and Copper

[Henrique Junior]

To provide more information I'm sending my output, sorry for not including
it in my previous message.

Em seg, 3 de ago de 2015 às 14:17, Henrique Junior <henri... at gmail.com>
escreveu:

> I'm sorry if I'm bringing up a topic that was already discussed in
> previous threads: Broken Symmetry, but things are still a little confusing
> to me on how too do it in CP2K.
>
> NWChem approaches this problem by generating a state that has “an excess
> of beta electrons”[1] and you move your unpaired electrons to beta (spin
> down). At first I was thinking that CP2K was using a similar approach with
> &ALPHA and &BETA in &BS. Since I'm working with a system with no charge, S
> = 3, and two Cu(II) ( L-CuCl2-L) I have to investigate the magnetic
> coupling between copper centers at various possible distances in my unitary
> cell. Taking a look at the examples I tried this:
>
>
> &KIND Cu1
>
> ELEMENT Cu
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &BS
>
> &ALPHA
>
> NEL -1 -1 *(3d9 – One unpaired electron up)*
>
> L 0 2
>
> N 4 3
>
> &END
>
> &BETA
>
> NEL -1 -2 *(3d8 – No unpaired electrons)*
>
> L 0 2
>
> N 4 3
>
> &END
>
> &END
>
> &END KIND
>
> &KIND Cu2
>
> ELEMENT Cu
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q11
>
> &BS
>
> &ALPHA
>
> NEL -1 -2 *(3d8 – No unpaired electrons)*
>
> L 0 2
>
> N 4 3
>
> &END
>
> &BETA
>
> NEL -1 -1 *(3d9 – One unpaired electron down)*
>
> L 0 2
>
> N 4 3
>
> &END
>
> &END
>
> &END KIND
>
>
> Does that make any sense?
>
>
> Thank you so much
>
>
> [1] -- http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1680/
>
>
> ---------------
>
> Henrique C. S. Junior - UFRRJ
>
> CP2K - 2.6
>
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-- 

Henrique C. S. Junior
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