Subject: CI Calculations on Charged Molecules

From: Damian Allis <[email-masked]>
Date: Thu, 11 May 2000 14:44:23 -0400

Greetings, all!

	I as hoping someone could point me to a good reference on dealing with
CI calculations on charged molecules.  I'm currently using the ZINDO
engine in CAChe, and end up with molecules with ground state dipole
moments of zero (and I know these systems have them), and non-zero x,y,z
dipole vectors for the excited states. Having already worked through a
previous discussion on CCL concerning the dipole moments of charged
molecules, I'm trying to figure out how to deal with the next step,
namely, using the CI output with whatever dipole moment I calculate by
hand for the ground state.  Would the resulting excited state dipole
moments I'm getting simply be the difference between the ground state
dipole moments with an origin yielding 0 Debye and the actual excited
state dipole moments calculated with this same origin?

	I'm trying to develop first hyperpolarizability values for these
systems using the two-state approximation, and would like to have more
to go on than fitting my results to ab initio values and, using the
energies and oscillator strengths I calculate, finding out where ZINDO
might have put the origin of the molecule!

								thanks in advance,
								Damian Allis

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