Rendering MOs from CFour custom basis set calculations

General Discussion Support
1

I believe this to be a bug with Avogadro

Environment Information

Avogadro version: 1.99 (Nightly build of roughly Oct 2024)
Operating system and version: MacOS 14.6.1

Expected Behavior

Render molecular orbitals

Actual Behavior

Molecular orbitals are not rendered

Steps to Reproduce

Open up this molden file (generated by CFour) and attempt to render the molecular orbitals. I suspect this may be a problem with the (custom) basis set for this calculation since I get the following error message in the command line:

Basis set not handled - results may be incorrect.

Avogadro can render MOs from Molden files from CFour using their standard basis sets.
Atoms.out (514.8 KB)

2

We don’t currently handle g orbitals. For g orbitals, I have a rough patch, but I’ve been trying to confirm ordering (esp. for the Cartesian g orbitals). I recently found that Molden uses:

  15G: xxxx yyyy zzzz xxxy xxxz yyyx yyyz zzzx zzzy,
       xxyy xxzz yyzz xxyz yyxz zzxy

So I’ll be able to finish off that patch at least for Gaussian / Molden ordering.

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