Dear users,
I am new to QM/MM calculation. I am trying to run a QM/MM simulation using
amber/gaussian interface. My QM region contains ligand with Chlorine
atom(halogen). I want to know which basis set 6-31G or 6-311G should I use
to accuartely portray the electrostatic potential and also polarization of
the ligand.
Best regards,
Dipesh
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Received on Thu Mar 16 2017 - 11:00:02 PDT
