[CP2K-user] [CP2K:21004] Re: Europium complex

[Martin Konôpka]

Dear Leonardo Serafim,

If you did not try to use electronic smearing, I would suggest to do so, 
initially with some sufficiently high electronic temperature.

Best wishes
Martin Konôpka.

Dátum: utorok 31. decembra 2024, čas: 0:29:21 UTC+1, odosielateľ: Leonardo 
Serafim

> Dear CP2K Community,
>
> I am currently working on optimizing an organometallic complex (and a 
> metalloenzyme) that contains europium (Eu2+/Eu3+), but I have encountered 
> issues with wavefunction convergence. Despite testing various combinations 
> of pseudopotentials and basis sets, I have not been able to achieve 
> convergence.
>
> I would appreciate any advice regarding suitable pseudopotentials and 
> basis sets for europium or suggestions for specific convergence parameters 
> that might improve stability. Additionally, if there are particular 
> settings or methodologies that have proven effective for similar systems, I 
> would be grateful to learn about them.
>
> Thank you for your time and assistance. 
>

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