Calculation of Electrostatic Potentials from Strictly Localized Fragments

4 Calculation of Electrostatic Potentials from Strictly Localized Fragments 

There are quite a wide range of procedures, which use the strict transferability of fragment, bond, or atomic properties for the calculation of the aggregate values of various characteristics. These are mostly empirical or semiempirical approaches, although their relationship with the quantum chemical transferability concept is quite straightforward. Perhaps the best-known example is the transferability of the bond dipole moment [8], which has been extensively studied by quantum chemical tools as well [95]. The transferability of bond polarizabilities is a more controversial subject which has been thoroughly discussed, for example, by Claverie [96]. 

Applications of the bond polarity and bond polarizability concept for predicting the properties of really large molecular systems are relatively scarce. Nevertheless, the most widespread and successful exploitation of the bond transferability idea in connection with the molecular charge distributions has been done for the evaluation of electrostatic potentials and fields around biological macromolecules. 

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