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19.5 Localizing AOs(LOCAO)

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.



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002