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Localized molecular orbitalsLocalized molecular orbitals (LMO) are obtained by unitary transformation upon a set of canonical molecular orbitals (CMO). The transformation usually involves the optimization (either minimization or maximization) of the expectation value of a specific operator. The generic form of the localization potential is:
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This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Localized_molecular_orbitals". A list of authors is available in Wikipedia. |