I have optimized the geometry of an isolated molecular system using DFT-LCAO in QuantumATK. For device calculations, I understand that the Molecular Projected Self-Consistent Hamiltonian (MPSH) is used to obtain the molecular energy levels in the presence of electrodes.
However, for a simple isolated molecule (MoleculeConfiguration) without any electrodes, what is the recommended way to calculate and visualize the HOMO and LUMO in QuantumATK?
