The Block-Localized Wave Function and Related Methods

2 The Block-Localized Wave Function and Related Methods 

Although the theory behind BLW is more general, a typical application of the method is the energy calculation of a specific resonance structure in the context of resonance theory. As a resonance structure is, by definition, composed of local bonds plus core and lone pairs, a bond between atoms A and B will be represented as a bonding MO strictly localized on the A and B centers, a lone pair will be an AO localized on a single center, and so on. With these restrictions on orbital extension, the SCF solution can be 

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