G92 cannot handle T-symmetry
Cory Pye wrote:
> I am trying to run a large molecule of symmetry T. I keep getting the error
>
> Error permuting atoms in Fill, LPerm:
> 1 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0
> Symmetry turned off:
> Error termination in Lnk1e.
G92 is not able to handle this high symmetry. G94 is, so you best upgrade
your software if you are working with high symmetry point groups.
I have a workaround handy for the point groups Th and Td. The highest
symmetry still recognized by G92 is S6 and D3 respectively. Yet coding is
complicated.
Martin Badertscher