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.