QM/MM geometry optimization with QM region in constrained symmetry


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Hi,

I am using the QM/MM method in NWChem to do some geometry optimization. I have noticed that, in principle, the QM region can be constrained to a certain point group since in NWChem the MM charges are not electrostatically embedded in the QM calculation. However, I cannot find a way to carry out such kind of calculation. I just wonder whether there is way to do that or should I edit the source code to enable such a feature?

Peizhi