On 13. 05. 13 20:44, Robert Hanson wrote:
OK, then that's a bug in Jmol -- it is expecting the orbitals in
energy-order and needs to have that for displaying homo and lumo. If
it's all right with you, I would like to add a sort to those so that
they are in the proper energy order and not symmetry order.
This is fine with me, Bob,
Is there any real reason to keep them in symmetry order? You can
always only load just a given symmetry if you want.
Keeping them in symmetry order may be advantageous if one wants
to identify and reorder orbitals belonging to a same or different
symmetries, for instance for defining active space in CASSCF calculations.
It this case, it indeed would suffice to load MO of a given symmetry.
Best,
Max
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