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When a configuration interaction calculation is done, all spin
states are calculated simultaneously, either for component of spin=0 or
1/2. When only doublet states are of interest, then DOUBLET can be
specified, and all other spin states, while calculated, are ignored in
the choice of root to be used.
Note that while almost every odd-electron system will have a doublet
ground state, DOUBLET should still be specified if the desired state must
be a doublet.
DOUBLET has no meaning in a UHF calculation.
root
2003-07-07