A feature that IQmol has that I find myself desiring in Avogadro is the ability to render a variety of MOs at once. I run into this often when I am looking at transition metal systems and I want to check out all the d orbitals, or when I am fishing in the virtual space for some specific orbital. Being able to render a select number of orbitals at once would streamline these tasks a bit.
Would this be a possibility?
If you try the nightly build (or 1.100 once it releases shortly) you’ll get a new Molecular Orbital Window
Now the one catch (since you show an open-shell species) is that it doesn’t yet handle separate alpha / beta spin orbitals. I wanted to make sure a bunch of other little pieces were fixed up before handling that. Extending the MO window to open-shell spieces is near the top of my list though.
But the basic idea would be a table of alpha and beta orbitals and you can click on whatever you want. By default orbitals +/- 5 from the HOMO / LUMO / SOMO would be generated.
Oh perfect! I’ll wait for the 1.100 then.
Here you go: Avogadro 1.100 Release 
As I said, it doesn’t yet help with open-shell species, but that should come fairly soon in terms of separate columns for alpha and beta spin-orbitals.
(Suggestions for the UI are always welcome.)
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