Delocalization tails of natural localized molecular orbitals

4 DELOCALIZATION TAILS OF NATURAL LOCALIZED MOLECULAR ORBITALS 

Lewis-type NBO with a weak non-Lewis tail from whereas the out-of-phase (vacant, higher-energy) (Eq. 5.36) is predominantly the non-Lewis 

More generally, each occupied NLMO may be expressed as a parent L-type with weak NL-type delocalization tails (governed by coefficients r,y) from each  

The tails of the s represent the intrinsic contribution (nonvanishing occupancy) 

NBOs from which they are formed, as well as the CMOs to which they are unitarily equivalent, the NLMOs form a complete orthonormal set. 

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Delocalization Tails of Natural Localized Molecular Orbitals 115... 

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