[DFTB-Plus-User] Specify Spin State

[Lin Song]

Dear all,

I’m new to DFTB+. If I want to specify Spin State to have multiplicity of 5, then in the input do I just write as following? Any other keyword specifications related?

SpinPolarisation = Colinear {
  UnpairedElectrons = 4
}

I have a Fe(II) protein system, with Fe(II) coordinated with two Glutamic acid, one Histidine, one water, and one O=C ketone group from substrate.

Thanks,
Lin