Abstract
A simple method for evaluating the molecular electrostatic potential (MEP) map without SCFMO calculation is proposed. In this method, the MEP is expressed by the sum of the potential due to the valence electrons in localized MOs (LMOs) and that due to the core atoms. The electrostatic potential due to electrons in each LMO is calculated by a set of simple analytical functions at different origins on the symmetry axis of the LMO. The application to the compounds containing ether-type oxygen atoms has shown that the method is useful for the systematic use of rapid evaluation of the MEP for large molecules.
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