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?
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?