Posted by Haibei HUANG on November 11, 2015 at 03:56:42:
Dear MOLCAS developers and users,
In the examples of Molcas chapter 10.1 Computing high symmetry molecules, SUPSym keyword is only applied to some of orbitals in the molecules. As far as I know, shouldn't it classify all orbitals (occupied and unoccupied) into different groups according to their symmetries?
Looking forward to your reply!
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