Dear ADF users:

I'm working with a [Cu(diimine)2]+ complex in the excited triplet
state.
According to experimental observations, the excited electron goes to ONE
of the two equivalent ligands. The straight-forward optimization of the
excited state gives the symmetric solution in which an unpaired electron
is delocalized over BOTH ligands.
I want to localize that electron on only one ligand using
'modifystartpotential' option, if I'm right.
Could someone perhaps provide me with an example for a larger molecule
than N2+ given in ADF manual. I'm new to this and would appreciate any
comments that you might have on how to tackle the problem.

Thank you much.

Irina

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Irina Novozhilova
Department of Chemistry
733 Natural Sciences & Math Complex
State University of New York at Buffalo
Buffalo, New York USA 14260-3000
E-mail: chem9988_at_acsu.buffalo.edu
Tel.: +1 (716) 645-6800 x.2218
Fax : +1 (716) 645-6948
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Received on 2002-10-28 13:08:13