Dear everyone,

In this tutorial analyzing the Li-H2-Li two-probe system, a part of one script is that,

**# Calculate HOMO and LUMO eigenstates for the H atoms in the two-probe system**

eigenstates = calculateProjectedHamiltonianEigenstates(

scf, projection_atoms = [3,4],

quantum_numbers = [0,1]

)

For other two-probe systems, how to decide the **"Quantum Numbers "** in VNL when I calculate Projected Hamiltonian eigenstates to obtain the HOMO、LUMO、HOMO-N and LUMO+N

Thanks!