[CP2K-user] [CP2K:17679] Re: Dealing with Fe2+ in cp2k

[mdsimula...@gmail.com]

Can you submit your input?

On Wednesday, September 14, 2022 at 9:19:58 AM UTC-4 
krieger... at googlemail.com wrote:

> Dear all, I am a master student in physics and completely new to cp2k. I 
> would like to perform an electronic structure calculation of heme in a 
> quintuplet state (S=2). I then get the error "LSD: try to use a different 
> multiplicity" and I assume that it is due to the fact that cp2k treats the 
> Fe2+-ion in the centre of the heme group as a uncharged Fe-atom. Does 
> someone know how to adjust the charge for the iron-ion and in worst case 
> also the (partial) charges of the C, H, N and O-atoms inside the molecule 
> so that cp2k takes the correct number of electrons?
>
> Thanks in advance,
>
> Lukas
>

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