Re: supsym

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Posted by Steven on June 16, 2014 at 15:19:26:

In Reply to: supsym posted by ABID on April 28, 2014 at 13:53:45:

: can any one tell me about the use of supsym? if I want to use this for 9 orbitals...

The SUPSym keyword is used to specify symemtry subsets within an irrep. It is typically used to treat molecules with non-abelian point groups, such that multiple irreps fall within a single irrep in the abelian subgroup.

The way to do this is described in the documentation of the keyword. Could you elaborate on what it is you do not understand?

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if B is 1s22s22p1, what is Li?



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