Viewing Molecular Orbitals

This feature requires a “checkpoint” or “formatted checkpoint” from quantum chemistry codes

When the output file is opened, if a matching checkpoint file is found, it automatically opens the Orbitals toolbar.

All potential molecular orbitals will have full status bars (you may need to scroll down considerably to find the potential orbitals). Clicking in the row of an orbital, with a full status bar, will create a quick low quality rendition of 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.

Configure

Selecting “Configure” allows you to adjust the default parameters for the orbital toolbar. Once the parameters have been adjusted, click “Recalculate All” before closing the dialog box. “Recalculate All” reevaluates, and updates all of the parameters.