> 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)

This has a practical reason.
Unfortunately, the characters of the E representations of the C(n) groups
are complex. This means that the program would need to generate complex
symmetry-adapted basis functions. However, the code for nonrelativistic
and scalar relativistic calculations assumes that the orbitals are real.

I suppose there would be nothing to save in terms of computational effort,
for C(3) at least, by using symmetry adapted, but complex, basis
functions.

Best regards,
Jochen

-----------------------------------------------
 Dr. Jochen Autschbach

 Assistant Professor
 Department of Chemistry
 University at Buffalo
 State University of New York
 312 Natural Sciences Complex
 Buffalo, NY 14260-3000

 EMail : jochena_at_buffalo.edu
 Phone : (+01)-716-645-6800 ext. 2086
 FAX : (+01)-716-645-6963
 WWW : http://www.chem.buffalo.edu/Autschbach
         http://www.nsm.buffalo.edu/~jochena
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Received on 2004-02-04 12:27:30