Re: About changing charge/multiplicity during QM-MM

From: William Tao (ywtao.smu_at_gmail.com)
Date: Thu Mar 28 2019 - 12:05:02 CDT

Hi Francesco,

This seems to be a spin-crossing/spin-forbidden reaction.
With conventional pure QM treatment, we need to calculate two PES of
different spins along the reaction path and to see where two spin states
cross.

Please refer to Professor Truhlar's recent work "Phys. Chem. Chem. Phys.,
2018,20, 4129-4136" and its references.

Hope it helps.

Best,

William

Francesco Pietra <chiendarret_at_gmail.com> 于2019年3月25日周一 上午2:18写道:

> I dare posing a general question on QM-MM, surely a naive question to
> those experienced with QM-MM (I am doing such simulations for the first
> time).
>
> I am observing a change in my metalloprotein system where apparently the
> iron ions become bounded to other ligands, changing from FeII to FeIII. The
> overall charge/multiplicity is not maintained, as far as I can understand--000000000000b8638205852a8ed1--

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