From owner-nwchem-users  Thu Feb 28 00:54:40 2002
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Date: Thu, 28 Feb 2002 09:39:14 +0100
From: Giuliano Malloci <giuliano.malloci@dsf.unica.it>
Subject: Excited states optimization
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Dear NWchem users,
I'm interested in performing the optimization of excited states of molecules.
More precisely, I would like to calculate the total enegies and the
equilibrium geometries of the lowest excited states of different symmetry 
than the ground state.

For example, in the case of the pentacene (C_22H_14) cation, the ground state
has 2B3g symmetry, while the two lowest excited states have 2Au and 2B1u
symmetry, respectively: I would like to compute the total energies and the  
equilibrium geometries of these two states.

If possible, could someone please give me some insight for this specific case 
or send me a sample input file for another molecule, i.e. an input file for 
the ground state and another one for an excited state, so that I can 
understand the differences?

Thanks in advance,
 
Giuliano
University of Cagliari (Italy)