Support orbital sets with energies

[ghutchis]

The Avogadro implementation has "sets" as a nested object for orbital coefficients at each coordinate set (e.g., for following a reaction).

Right now, that does not include orbital energies which could also vary during a trajectory

Do we need to have varying orbital occupations?

[berquist]

If those orbitals could be natural, then yes.

[ghutchis]

Makes sense - I'll work on that. Formalizing the schema will be the first start.