Keyword category:

Configuration Interaction / Spin State

TRIPLET

Description

Constrains the spin multiplicity of the primary CI eigenstate to be 3, i.e., a triplet, corresponding to 2 unpaired electrons. For ROOT=n, the nth lowest-energy triplet CI eigenstate will be the primary eigenstate.

See also:

C.I., ROOT, OPEN, SINGLET, DOUBLET, etc.