[CPMD-list] Screw Axis

[Juerg Hutter]

Hi

> Dear List Subscribers,
>
> I am trying to symmetrize the geometry of a molecule whose only symmetry element
> is a screw axis.  SYMMETRIZE COORDINATES (v3.9.1) takes one of the 32 point
> groups as input, which does not seem sufficient for my case.  Would there be a
> way to do the task?  Thanks very much for reading.

Do you mean that the combination of keywords

POINT GROUP MOLECULE
SN   2
SYMMETRIZE COORDINATES

did not work? Can you send your input file, so we
can reproduce the error.

thanks

Juerg Hutter


>
> Best regards,
>
> EG Kim
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