Viewing Molecular Orbitals

This feature requires a “formatted checkpoint” from quantum chemistry codes or output files that include molecular orbital information.

When the output file is opened, Avogadro automatically opens the Orbitals window.

Avogadro will pre-calculate five unoccupied orbitals (i.e., LUMO, LUMO+1) and five occupied orbitals (i.e., HOMO, HOMO-1) in the background. Click on an entry in the table to render the orbital.

A higher orbital quality can be selected and applied if desired. This is done by selecting a new image quality from the drop down menu, and clicking “Render”. These renditions can take a moment to load.