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Currently when you request orbital energies or overlaps PyFrag will write columns named orbital_energyx instead of a more descriptive name, such as HOMO_energy or LUMO+4_HOMO-3_energy.
Currently when you request orbital energies or overlaps PyFrag will write columns named
orbital_energyxinstead of a more descriptive name, such asHOMO_energyorLUMO+4_HOMO-3_energy.