Dear SIESTA users, I am studying a system composed by two electrodes and a molecule forming a junction, in the usual transiesta setup. I saw in a lot of papers that it is common to plot the HOMO and LUMO molecular orbitals of the molecule (for example, see *J.Chem.Phys, 125, 174718 (2006)*, Fig.4). Can you explain how can I do it? I mean:
1) How can I understand which are the 'HOMO' and 'LUMO' states for the molecule coupled with two electrodes? 2) How can I plot the molecular orbitals? Maybe with the block WaveFuncKPoints? Thank you in advance, Carlo Motta
