Re: Question of SUPSym example

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Posted by Ignacio Fdez. Galván on November 12, 2015 at 09:46:28:

In Reply to: Question of SUPSym example posted by Haibei HUANG on November 11, 2015 at 03:56:42:

: 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?

The SUPSym keyword specifies *additional* symmetry subgroups. Orbitals not listed in the keyword are assumed to belong to subgroup 0 (within the corresponding symmetry group), so in practice it's classifying all orbitals.

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if B is 1s22s22p1, what is Li?



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