Dear everyone,
I have performed a calculation of MPSH(Energy spectrum) for two probe spin injection system? I have some confusion about setting the quantum number to calculate the HOMO and LUMO. for my system’s molecule, there are 108 outer-shell electrons, usually based on that two electrons occupy one orbit, so the 108 outer-shell electrons will occupy 54 orbits, and the quantum number of HOMO should be 53 ,for LUMO is that 54. however, it seems not like that through calculating the energy spectrum, as following,
# Energy Spectrum
# -----------------------------------------------------------------------------
# Spin-Up Energy (eV) Spin-Down Energy (eV)
0 -18.77 -18.77
1 -18.52 -18.51
2 -18.18 -18.18
3 -17.90 -17.90
4 -16.04 -16.03
5 -15.67 -15.65
6 -15.29 -15.26
7 -14.99 -14.99
8 -14.83 -14.82
9 -14.78 -14.78
-----------------------------------------------------------------------------
410 -0.73 -0.03
411 -0.69 -0.03
412 -0.69 -0.03
413 -0.69 -0.02
414 -0.69 -0.02
415 -0.69 -0.01
416 -0.68 -0.01
417 -0.68 0.04
418 -0.68 0.05
419 -0.68 0.06
420 -0.67 0.07
421 -0.67 0.07
422 -0.67 0.07
423 -0.67 0.08
424 -0.66 0.08
446 -0.55 0.27
447 -0.46 0.27
448 -0.46 0.28
449 -0.21 0.31
450 -0.15 0.35
451 -0.13 0.42
452 -0.12 0.47
453 -0.02 0.49
454 -0.01 0.50
455 0.43 0.72
456 0.44 0.99
457 0.49 0.99
458 0.50 0.99
459 0.53 1.00
460 0.66 1.11
461 0.67 1.18
-----------------------------------------------------------------------------
872 80.93 80.94
873 81.46 81.47
874 84.84 84.84
875 85.24 85.24
876 87.08 87.08
877 88.39 88.39
question:
should I set the quantum number of HOMO to 454(-0.01eV) and the LUMO to 455 for spin up, and HOMO to 416, LUMO to 417 for spin dowm?? I do not think so! Because we can find the energy orbit was degenerated from the output dat. So I want to know which is the quantum number for HOMO and LUMO ?
Attached is the calculated log out file.
Thanks!