several years ago, Paul Schleyer advocated a magnetic property, nucleus
independent chemical shift (NICS) as a measure of aromaticity. In programs
like gaussian, NICS can be calculated using the GIAO approach for atoms
w/o basis sets. Can something similar be done in adf? How would one
input the dummy atoms where NICS is to be calculated?

Help and experiences would be greatly apprechiated

regards

Hubert

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Prof. Dr. Hubert Wadepohl
Anorganisch-Chemisches Institut der Universitaet
Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany
e-mail bu9_at_ix.urz.uni-heidelberg.de
WWW http://www.uni-heidelberg.de/institute/fak12/AC/wadepohl
Phone (49) 6221-544827 FAX (49) 6221-544197
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Received on 2002-02-13 08:44:09