I started playing with the XTB program (XTB is developed by Prof. Grimme group's, is based on tight binding and uses the GFN force field).

Question: How can I calculate/plot the molecular orbitals? I just found the inputs needed to calculate but not how to export in order to plot.


I think the --molden flag should give you a molden file with the orbitals.

  • 5
    $\begingroup$ As far as I know from the Grimme group, this is the recommended answer at the moment. $\endgroup$ Feb 10 at 3:39

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