CISTATE — Specify the number of final CI eigenstates to be calculated and printed.
Specifies the number of final CI eigenstates to be calculated and printed. The minimum
number is at least
n (default 1).
However, there is only one primary CI eigenstate which is followed during geometry changes, such
as in optimizations. Transition wavelengths, transition dipoles and oscillator strengths between the
primary CI eigenstate and the other
n - 1 CI eigenstates will be calculated
and printed. Microstate contributions and possibly Mulliken atomic charges and dipoles (if
CIDIP is specified) will be calculated and
printed for all
n CI eigenstates.
See Chapter 11, Configuration Interaction for a more complete discussion of Ampac’s CI capability.
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