[CP2K-user] [CP2K:17240] input parameter choice

[Moser Mario]

Hello,
i managed to install gromacs/cp2k and was able to simulate some systems, im 
still quite new to it and i had a few question about some parameters you 
can chose in input file. 

I simulated a system with  Zn2+ with an histidine and in the &OT section i 
had only MINIMIZER, STEPSIZE and PRECONDITIONNER FULL_ALL.
(in gromacs cp2k the input file is generated automaticly with the mdp file 
but you can modify the cp2k.inp file and provided any inp file you want)

Then i wanted to simulate the exact same system but with Cu2+ instead of 
Zn2+, this time in the &OT section i had UKS that appeared, i looked in 
manual and UKS is using alpha and beta orbitals for spin polarized 
calculations and ROKS is using a restricted Kohn-sham calculation.

I got advised to put ROKS instead of UKS, is this because Cu2+ has an 
unpaired electron in orbital d (3d9) so we need to change multiplicity to 2 
and restrict the DFT calculation ? (compared to Zn2+ who has no unpaired 
electron so multiplicity is set to 1)

Is there a more detailed version of the online manual that i missed or a 
book that could explain the parameters ?


Best regards,

Mario

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