Subject: optimization in the excited state

From: Igor Avilov <[email-masked]>
Date: Fri, 20 Dec 2002 17:17:33 +0200

Hello!

Could anybody help me with the following problem, please?

I need to optimize the geometry of a molecule in the excited singlet
state and to calculate its vibrational spectrum in this state.

I know how to do it in Gaussian at CIS level. But i'd like to do it by
Time dependent DFT because I did all others calculations by DFT.

The second question I'm interested in is: is it possible to use the
geometry which is connected with some vibrational mode. I mean: when
the vibrational spectrum is calculated one can "animate" vibrations
for example in HyperChem to visualize them. I'd like to use this
geometry distorted by vibration.

Thank you in advance,
Merry Christmas,

Igor Avilov.

-- 
Best regards,
 Igor                          mailto:[email-masked]