Hi everyone,

Can anyone explain to me why some evidently simple values are not
allowed for the molecular symmetry in ADF? For example, I am studying a
molecule for which the gas phase electron diffraction structure has C(3)
symmetry. But ADF forbids saying SYMMETRY C(3) in the input. What's
more, if I say nothing in the input about symmetry, ADF detects that my
input geometry is C3, and the program still crashes. However, if I say
SYMMETRY NOSYM in the input, it detects that it is C3 but still runs ok.
I see in the manual that C(N) is not allowed for N not equal to 2. This
looks on the face of it like a very bizarre restriction. Can anyone
explain what's going on?

Thanks,
Joe

Josef W. Zwanziger tel: (902) 494-1960
Professor of Chemistry and fax: (902) 494-1867
  Canada Research Chair in net: jzwanzig_at_dal.ca
  NMR Studies of Materials web: http://jwz.chem.dal.ca
Dept. of Chemistry
Dalhousie University
Halifax, NS
B3H 4J3 CANADA
Received on 2004-02-03 17:15:13