Natural localized molecular orbital

The starting Oa NBO is thereby perturbed to a natural localized molecular orbital (NLMO), distinguished by a tilde from its parent NBO... 

Numerical LMOs of this work are determined by the natural localized-molecular-orbital (NLMO) method A. E. Reed and F. Weinhold, J. Chem. Phys. 83 (1985), 1736. The LMOs determined by other methods (e.g., C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 34 [1963], 457 and J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32 [1960], 300) are rather similar, and could be taken as equivalent for present purposes. 

Percent of localization of the methanide lone pair on the carbon atom according to the calculated NLMO (natural localized molecular orbital). 

Figure 8 Phosphine-borane Au complexes and associated natural localized molecular orbital. (See insert for color/color representation of this figure)...

A. E. Reed and F. Weinhold,/. Chem. Phys., 83,1736 (1985). Natural Localized Molecular Orbitals. 

Still another measure of electron delocalization can be seen in the forms of natural localized molecular orbitals (NLMOs).i By construction, each NLMO remains as close as possible to a parent NBO but includes the weak delocalization tail necessary to preserve exact double occupancy. A determinant of doubly occupied NLMOs is therefore unitarily equivalent to the standard MO determinant, and the Lewis-type NLMOs are able to describe all observable properties of the system just as well as canonical MOs. The perturbative expression (Equation 7.6a) approximates the form of the Lewis-type NLMO a B with parent NBO and weak delo-... 

Using time-dependent density functional cubic response theory, a scheme has been designed to analyze the static and dynamic second hyperpolarizabilities in terms of y densities as well as in terms of contributions from natural bond orbitals (NBOs) and natural localized molecular orbitals (NLMOs). This approach, which has been implemented for both hybrid and nonhybrid TDDFT schemes and which is based on Slater-type basis functions, constitutes an extension of previously proposed schemes limited to the static responses. 

Reed AE, Weinhold F (1985) Natural localized molecular-orbitals. J Chem Phys 83(4) 1736-1740. doi 10.1063/1.449360... 

Next in the sequence of transformations from localized to delocalized canonical orbitals is the semi-localized set of natural localized molecular orbitals (NLMOs). Although the NLMOs tend to closely resemble the more familiar Edmiston-Ruedenbeig and Boys LMOs, they are obtained... 

DelocalizatioD Tails of Natural Localized Molecular Orbitals 113... 

DELOCALIZATION TAILS OF NATURAL LOCALIZED MOLECULAR ORBITALS... 

AO = basis functions ( atomic orbitals ) of the wavefunction NAO = natural atomic orbitals NHO = natural hybrid orbitals NBO = natural bond orbitals NLMO = natural localized molecular orbitals... 

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