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Evaluation of Charge Penetration Between Distributed Multipolar Expansions



M A. Freitag, M S. Gordon, J H. Jensen, W J. Stevens


A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone's Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal/mol (1.34 kJ/mol).
Journal of Chemical Physics
No. 17


damping function, distributed multipoles, electrostatic potential, non-bonded interactions, overlap effects


Freitag, M. , Gordon, M. , Jensen, J. and Stevens, W. (2000), Evaluation of Charge Penetration Between Distributed Multipolar Expansions, Journal of Chemical Physics (Accessed July 14, 2024)


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Created April 30, 2000, Updated October 12, 2021