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

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

I was hoping that Sergei's code would do the job as this would be a
really useful capability. My only suggestion is to trawl through known
open source codes, e.g.:

http://www.google.com/codesearch?q=C2v+D3h&hl=en&btnG=Search+Code

:-/

Noel

On 28/11/2007, Noel O'Boyle <bao...@gm...> wrote:
> 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
>
> -------------------------------------------
> Geoff Hutchison
> Assistant Professor
> University of Pittsburgh, Department of Chemistry
> 219 Parkman Avenue
> Pittsburgh, PA 15260
>