Fixing a spin help

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Sep 29, 2022, 4:10:36 AMSep 29
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Hi there I would like to optimize a structure that has this characterization: "This structure had a magnetic moment of ~1 magneton Bohr corresponding to a superoxide form, (O2)-. That means one electron has been transferred from Au to O2. The overall system is neutral. So, you need a spin-unrestricted calculation and maybe fixing a spin to get the right electronic state."

I know I should use UKS T, but not sure how to fix the spin. Is this possible in CP2K and how would this be done?

Thanks for the help.

Lenard
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