Subject: Summary: Excited State Analysis in Gaussian98 using TD?

From: Peng Chen <[email-masked]>
Date: Sat, 29 Apr 2000 20:35:36 -0700

Hi all,

Here is the summary of I received for this question. And many thanks for
the people who responded!!! 
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[email-masked]

Generating the NO's of the excited states, and also of the density
difference from
the ground state, is the way to go, particularly if the CI is a complicated
one,
and the basis set is large.  Head-Gordon found this _the_ way to understand
changes
in density upon excitation.

Get S**-0.5 * P[of whatever type state] * S**-0.5 and diagonalize...

John McKelvey
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[email-masked]

   At present only energies can be produced from the TD-DFT methods in
G98.  Producing a proper density and/or doing geometry optimizations are
under study but will not be a feature of Gaussian 98.
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In-Reply-To: <[email-masked]> from
"Peng Chen" at Apr 15, 2000 05:54:47 pm

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* Peng Chen
                            *
* Department of Chemistry             Phone: 650-723-9128                   *	
* Stanford University                      Fax:     650-725-0259
         *
* Stanford, CA 94305                       [email-masked]    *
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