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.

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    $\begingroup$ you can try the alternative DFTB+ implementation, whoch then allow you to use the toolset of that program and let you generate eg cube files $\endgroup$
    – Greg
    Jun 16, 2022 at 14:59

1 Answer 1


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


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