Localized molecular orbitals
- Localized molecular orbitals
Localized 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:
,
where is the localization operator and is a molecular spatial orbital. Many methodologies have been developed during the past decades, and they all differ in the form of . The most commonly used localization methods are those developed by Ruedenberg "et al." and by Boys "et al.".
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