feature suggest: additional label HOMO/LUMO

[nbehrnd]

By June 19, 2015 Jan Jensen commented on chemistry.stackexchange

Don't know if this help but you can compute the canonical MOs (at the RHF/STO-3G//PM3 level of theory) using molcalc.org

The web site offers benzene as an example of an organic (aromatic) molecule to get familiar with the program, e.g. the computation and subsequent display of molecular orbitals one can select one by one

of which HOMO, and LUMO can be of particular interest.

I would like to suggest a modification the display of the MO's. In addition to the current table, please add

• an explicit label (HOMO, SOMO, or LUMO) next to the orbital's energy in the tabular representation
• there already is a toggle to change the molecule's representation either as ball-and-strick, or wire model. Please extend the present interface, and add a button to access either HOMO, or LUMO directly with a single click. Then, there no longer is a need to browse through the table to manually pick these peculiar MOs in question. An explicit indicator e.g., the top right corner of JSmol's display with a report like MO 03/20 to indicate it is the third MO of twenty were welcome. (Then, the documentation of molcalc should describe if the sort starts by low energies, or high energies.) Equally – and independent of the former suggest – let there be an explicit indicator e.g., the top right corner of JSmol's display if – if this indeed is the case – the MO displayed is HOMO, SOMO, LUMO – independent of the suggested display MO 03/20.