> Thanks for the response. Is it not possible to rotate the molecule into the
> correct frame once you have determined its point group?
That could probably be done (but isn't implemented). Reducing to the symmetry
unique atoms would take a decent amount of implementation work, which I don't
pe
Hi Geoff,
Thanks for the response. Is it not possible to rotate the molecule into the
correct frame once you have determined its point group?
Yours
Ed
On 12 Jul 2012, at 13:12, Geoff Hutchison wrote:
>> I've recently been writing some code to automatically write GAMESS input
>> files for m
> I've recently been writing some code to automatically write GAMESS input
> files for me. As these files require a point group it would be advantageous
> to determine this automatically from a geometry. Unfortunately I'm having
> some difficulty accessing the OBPointGroup class with the python
Hi All,
I've recently been writing some code to automatically write GAMESS input files
for me. As these files require a point group it would be advantageous to
determine this automatically from a geometry. Unfortunately I'm having some
difficulty accessing the OBPointGroup class with the python
