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18.5 Localizing AOs(LOCAO)


If this card is present, the number of AOs contributing to each MO is minimized. This can be useful to rotate degenerate orbitals (e.g., px, py, pz in an atom) so that pure orbitals (in this case px, py, pz) result.

This implies Pipek-Mezey localization. 2018-07-21