Hello, ADF users:

Has anyone used MAYER program to calculate bond orders for very large
molecules ? I'm interested in calculating BO for a 64-atom complex with
two rhodium atoms in it (640 primitive STO basis functions altogether).
It works fine for smaller molecules but freezes for this particular
case.

I would appreciate any comments you might have. Thanks a lot.

Irina

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Irina Novozhilova, Ph.D.
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 2003-10-09 16:54:44