Hi everyone,
When looking at orbitals in the default MO popup that opens when loading a Molden file or something similar, I would really appreciate a way to adjust the isosurface value right there. This is already possible in the surface dialog, but it would make the MO dialog, which is generally more convenient for an initial look, much more practical to me.
Perhaps a more involved feature I would love to also see is the ability to reorder orbitals somewhere from the GUI. This would be a great benefit to everyone working with methods like CASSCF.
Sincerely,
Lukas
Yeah, I need to bring back the options dialog.
Can you explain a bit more in detail? I’m guessing you want something to tweak the occupation for a CASSCF run? I’m not sure I follow what you want this to do / how it should work.
Hi,
of course. For CASSCF you usually define the active orbitals starting from the HOMO and LUMO ie a 4/4 active space will consist of the HOMO, HOMO-1, LUMO and LUMO+1. If the orbitals of interest are not already the frontier orbitals one needs to manually reorder them to be. e.g. if my orbital of interest is the HOMO -10 i might want to swap its place with the HOMO -1 so that is included in the 4/4 active space. This is usually done via a 90° rotation between the orbitals in software and requires generating the orbital plots, choosing the orbitals to rotate, running the program with the selected orbital rotations enabled and no SCF, and generating new orbital plots to make sure everything went fine. Only then can the actual CASSCF calculation get started. That process is somewhat tedious for mediums sized molecules and active spaces and doing that directly in a GUI would make the process so much more enjoyable.
Perfect would be dragging and dropping the orbitals into place or selecting two and hitting “swap”. Ideally this of course also includes being able to output the changed orbitals again. But frankly even just dragging and dropping them and getting a list of the necessary orbital Rotations would be very nice to have.
The current nightly builds allow you to reorder atoms through dragging. It’s certainly possible to allow drag-to-reorder in the Orbitals window. I’ll just have to think a bit about tracking the rotations and how to specify that to programs.
The easiest way to track that feature for v2.2 would be to file a feature request on GitHub:
The isosurface value should be fairly easy to add this week for v2.1. (We’re reaching the feature freeze date to allow time for translations, testing, bug fixes,etc.)