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

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

In GaussView there is a setting for how 'strict' the point group
detection software is. Is there some similar 'epsilon' value you can
set for Sergei's code?

On 28/11/2007, Noel O'Boyle <bao...@gm...> wrote:
> 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
> >
>