Ceilidh ... Re^2: Symmetry at MCSCF.

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Re^2: Symmetry at MCSCF.

I'd like to add that excited states rarely have the same symmetry as the ground state, so you should use some subgroup of D2h or remove any symmetry at all (i.e., use C1 group)

Tue Oct 4 '11 10:20pm

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