[Molpro-user] Highest Symmetry Possible?

[Ralf Tonner]

Hi Will,

it is non-abelian point groups "only" in Molpro.
See Manual, chapter 12.2.
So D2h is the most you can get out of your molecule.

Cheers
Ralf.


William W. Shum wrote:
> Dear Molpro Users,
> 
> I been trying to do a calculation of a molecule with D4h symmetry, but 
> the highest symmetry I can get (from the output) is D2h.  I tired to 
> construct an octahedral molecule and with all specification in the 
> z-matrix which should be recognized as Oh, but in the output still gives 
> me D2h.  Does anyone know if molpro will allow any symmetry higher than 
> D2h?  If there is any suggestions I will really appreciate.
> 
> Thanks!
> 
> Best Regards,
> 
> Will
> 
> ***************************************
> *         William W. Shum             *
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-- 
Dr. Ralf Tonner               <R.E.Tonner at massey.ac.nz>
Centre of Theoretical Chemistry and Physics
New Zealand Institute for Advanced Study
Massey University Auckland                  NEW ZEALAND
Phone (64) 09 414 0800 extn 9894   Fax (64) 09 443 9779
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