Dear ADF developers:

I would like to ask whether it is possible to
force the two-fold axis in C2 point group run along X-axis instead of
Z-axis.
One way around the problem is to explicitly freeze the
symmetry-related half of the molecule in the desired orientation and
perform a constrained optimization, but I'd rather avoid this approach.

If the re-orientation of the C2 point group is not possible, then I'll
live with the C1 symmetry :-) (it just would take longer to run the
calculation).

Thank you.

Irina Novozhilova
Received on 2003-12-02 23:10:35