[cclib-devel] Fwd: Point-Group Symmetry Codes

[Noel O'B. <bao...@gm...>]

Geoff is interested in point group symmetry code...

---------- Forwarded message ----------
From: Geoffrey Hutchison <ge...@pi...>

Hi guys,

I've been toying around with the point group symmetry code that was
GPL'ed by Dr. Serguei Patchkovskii
http://www.cobalt.chem.ucalgary.ca/ps/symmetry/

I've found that while it looks like it has great capabilities (strange
higher-order symmetry like C7 and S7 rotations), it doesn't work very
well. For example, I drew benzene in Avogadro, ran an optimization and
saved it. The molecule is in the Z=0 plane, but slightly out of center
and not aligned to the X or Y axes. (In short, a typical aromatic
benzene with equal bond lengths.)

All it finds is the mirror plane along Z=0.

So I'm curious to ask you two: as part of the cclib work, whether
you've come across some *robust* point group symmetry recognition code?

Thanks,
-Geoff

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Geoff Hutchison
Assistant Professor
University of Pittsburgh, Department of Chemistry
219 Parkman Avenue
Pittsburgh, PA 15260