Computation Methods
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, differing in the form of .
Read more about this topic: Localized Molecular Orbitals
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