Very often, I want to not only look at the frontier orbitals of a system but also the surrounding ones. Currently, it is not possible to generate .cube files of the frontier orbitals and let’s say 4 levels below and above in both spin channels without knowing the orbital number and specifying it as follows:
set cubeprop_tasks [‘frontier_orbitals’, ‘orbitals’]
set cubeprop_orbitals [90,-90,91,-91,…]
You need to first look at the .out file, once a calculation runs, and then rerun it with the correct cubeprop_orbitals specified. If one has a lot of disk space to waste, then you can of course output all orbitals, but this is highly inconvenient.
I would like to ask for a feature, where one speficies for example:
set cubeprop_tasks [‘frontier_range’]
set subeprop_range [3] # for 3 orbitals below and three orbitals below the HOMO and three above the LUMO. If the calculation is open-shell, then +/-3 below/above the DOMO and LVMO.
This would then also mean, that in the ‘frontier_orbital’ range of an open-shell system, not only the populated SOMOs are generated but also the corresponding SUMOs, even if they are unoccupied.
Let me know what you think and thanks!
Best regards