xtb-python
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grimme-lab
Please add HOMO, LUMO and H-L gap in `xtb.ase.calculator`
Is your feature request related to a problem? Please describe.
Add attributes of fetching HOMO, LUMO and H-L gap in xtb.ase.calculator
Describe the solution you'd like
Add something like .get_homo_energy()
Describe alternatives you've considered
Additional context
They may be useful in machine learning projects. Thank you very much.
