From: Chang, Christopher (
Date: Tue Feb 16 2021 - 16:53:56 CST


   I have a Molden-format file of orbitals generated by PySCF.
   Based on this file:, it sounds like VMD should be able to generate the volume data to plot from the data in the Molden file.
   I’m on Mac OSX 10.15, and just installed VMD 1.9.4a51 rev 9. Does this build support orbital visualization? When I create the Orbital Representation, a lot of the input widgets (OrbList, Isovalue, Draw, Show, Size, Grid Spacing) are grayed out. If I change the upper value of Range, the Isovalue changes accordingly (but stays grayed out), but I never see any surface plot. The atoms pop up when I load the file, so I am getting that far, but I could imagine that the Molden file generated by PySCF is not quite right. Happy to send out-of-band (as I understand it, the list doesn’t handle attachments well?).

Thanks; Chris

Christopher Chang
Computational Scientist / Computational Science Center
National Renewable Energy Laboratory (NREL)
15013 Denver West Parkway | Golden, CO 80401
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