QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on July 18, 2026, 03:29

Title: HOMO LUMO
Post by: Jahanzaib on July 18, 2026, 03:29

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?