Orbitals

From Avogadro

The orbitals display type will display molecular orbitals, either imported from a Gaussian-style cube (*.cube) or generated using the Molecular Orbital extension from a Gaussian-style formatted checkpoint (*.fchk), with support for more file types planned in future.

If no orbitals are in the file, this display type will do nothing. Avogadro does not have the ability to calculate orbitals itself but can calculate then from the right kinds of output files.

Settings

• For molecules with multiple orbital cubes, the orbital displayed can be selected and will default to the first orbital.
• The opacity of the orbital can be changed.
• Style: filled, lines, or points
• The isovalue can be set: higher isovalues will produce a smaller orbital contour.
• The color of each phase of an orbital can be set. Click on the colored box to set the color.

Screenshot