[CPMD-list] About molecular point groups

[Juerg Hutter]

Hi

> I have a question regarding the specification of molecular symmetry using
> POINT GROUP MOLECULE. In the manual it says that the molecule has to be
> oriented so that the principal axis is along the z direction and vertical
> symmetry planes are orthogonal to the x axis (there's also an old message
> saying that it that the vertical symmetry plane should be the xz axis too,
> was this for an older version of CPMD?) Now, the question is: what if
> there are two vertical planes that are orthogonal to each other (like, for
> example, in cis-1,3 butadiene)? Is it OK to just choose one of them?

The general rules as stated in the manual are ok. If in doubt,
start the calculation and look in the output just before the atomic
coordinates are printed the first time. If the point group
is not compatible with the atomic coordinates you will get
some information on symmetry operations that are not correct.

regards

Juerg Hutter




>
> Thanks (as usual) for your help,
>
> Erik.
>
> ------------------------------------------------------------
> I used to think I was indecisive, but now I'm not so sure...
>
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