Hi there
I'll tell you how I calculate it in vnl 2008.10.0
first: I use appropriate basis set may be like SZP or DZP then applying a voltage on left electrode while the second one is zero
second: Choosing projected Hamiltonian Eigenstates then in projected atoms box I write the total number of atoms in my system , lets say it is 100 atoms
third: In quantum number box if u want to see HOMO write 50 which is 100/2, if you want LUMO then write 51
HOMO-1 is 49 and LUMO+1 is 51.
thanks,,,,,,,,,,,,,,,,,,,,,