[CP2K-user] [CP2K:17688] Re: Dealing with Fe2+ in cp2k

['Lukas Krieger' via cp2k]

Dear Matt, thank you for your explanations. I'll try than the UKS= .TRUE
option. One question still remains to me: How does DFT guarantee that the
charges set according to lowest E locations are at the chemically right
places as e.g. one negative charge on one oxygen of COO- and two positive
ones on Fe2+?

Cheers,

Lukas

Am Mi., 14. Sept. 2022 um 18:57 Uhr schrieb Matt Watkins <
mattwatkinsuk at gmail.com>:

> 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
>>>
>> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/R3d3eUC-OXs/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/8c817eca-dc6f-4998-be3b-3e72cf068ae3n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/8c817eca-dc6f-4998-be3b-3e72cf068ae3n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAGwKOOaKsi23K9tVHWaqBS-3_%2B%3DFYZxVnUZia_Ji-zXuqdGbZA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220915/3e3a2d3d/attachment.htm>