ROOT — Specify spin state to follow.
A CI calculation can generate many CI eigenstates but only one of them, the primary CI
eigenstate, is followed in a series of geometry changes such as in a geometry optimization,
reaction path calculation, etc. By default, the lowest energy eigenstate (ROOT=1) having the
specified spin multiplicity (or any multiplicity if no spin multiplicity is specified) is the
primary CI eigenstate. Using ROOT=
nth lowest CI eigenstate having the specified spin multiplicity (or
any multiplicity if no spin multiplicity is specified) will be used as the primary CI
eigenstate. See Chapter 11, Configuration Interaction for a more complete discussion of
AMPAC’s CI capability.
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