[CP2K-user] [CP2K:21001] Europium complex

[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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