Evaluation of electrostatic potential

On the other hand, the ALDA method can easily generate macro-molecular electron densities using any numerical grid, for example, one that involves a dense grid near the nuclei and lower grid density at the low electron density, peripheral regions of the macromolecule. This feature offers some advantages in various property calculations, such as the evaluation of electrostatic potentials. 

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. 

The atomic multipole expansion of the BI electrostatic potential is extremely useful, when the long-range, purely point-multipolar part of the potential yields an important contribution. This is the case in crystals, where the multipolar sums (up to the quadrupolar potential) are conditionally convergent lattice sums. Special techniques, like Ewald summation method [130, 131] and its generalizations [132] are needed to handle properly these infinite sums. Recently we applied the multipolar BI method, coupled with Ewald summation for the evaluation of electrostatic potentials and fields in zeolite cavities [133] and for the prediction of the IR frequency sequence of the different acidic sites in H-faujasite [134]. 

Iso K, Okada T. (2000) Evaluation of electrostatic potential induced by anion-dominated partition into zwitterionic micelles and origin of selectivity in anion uptake. Langmuir 16 9199-9204. 

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See also in sourсe #XX -- [ ]

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