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I am trying to swap orbitals for a high-spin iron(IV) complex. The orbitals that correspond to the iron are not in any of the SOMOs.

I am using the pDynamo QM/MM program, which is an interface for CHARMM and ORCA. Does anyone know the correct formatting to swap orbitals?

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1 Answer 1

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I figured out the correct formatting. The section defining the QM needs to have the MORead option, the %moinp section, and the %scf section. Example:

!B3LYP 6-31G* Slowconv MOREAD
*xyz 0 3
...
*

%moinp "01.ethylene.gbw"
 %scf
  rotate {7, 8, 90, 0, 0}
 end
end
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