[CP2K-user] [CP2K:17681] Re: Dealing with Fe2+ in cp2k

[Matt Watkins]

Dear Lukas,
in DFT you cannot specify individual charges - they get assigned to the 
'best' (lowest energy) locations. You can only specify the overall charge 
of the system and the multiplicity (S(S+!)) by the CHARGE and MULTIPLICITY 
keywords in the DFT section - if MULTIPLICITY is not 1 you need to also set 
UKS = .TRUE.
Matt


On Wednesday, 14 September 2022 at 17:12:25 UTC+1 mdsimula... at gmail.com 
wrote:

> 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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