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Illustrations depicting the difference between the local self-consistent field and the generalized hybrid orbital methods. In the LSCF method, one (green) hybrid orbital points to the MM subsystem and is kept frozen in the QM/MM calculation, whereas the other three (red) orbitals are optimized. In the GHO method, only one hybrid orbital, dependent on the instantaneous geometry at the boundary carbon (Cb), is optimized in the SCF procedure, whereas the other three are kept frozen.
