Dear ADF users:

I'm interested in investigating the properties of ground and several
excited states of organometallic complexes containing 2nd & 3rd row
transition metals.
Ground-state optimization and its molecular properties are
relatively easy carried out in DFT.
To study the electronic transitions I can use TD-DFT implemented in ADF.

My concern is the excited-state GEOMETRY OPTIMIZATION in DFT.
According to the literature, DFT is only suitable to study geometries of
the lowest excited states of a specified symmetry.

What about the higher states ? Is there a way to optimize structures
of higher excited states in DFT (using ADF)?

Unfortunately, there is little information in the literature on how such
calculations are carried out, if any at all.

Thank you all !

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 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 2001-08-16 18:08:35