The molecular orbitals located on certain fragments of a molecular system and spatially
separated from each other as much as possible. The LMO
s are derived from the electron occupied canonical molecular orbitals by subjecting
them to a unitary transformation
determined by an appropriate physical criterion, e.g.
by maximizing the sum of squares of the centroids of occupied MO
s (the Foster–Boys procedure) or by minimizing the sum of the exchange (or Coulomb
) repulsion integrals between the occupied MO
s (the Edmiston–Ruedenberg procedure).
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. https://doi.org/10.1351/goldbook