• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.2906-2910
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• 2014

This report introduces Gaussian electrostatic models (GEMs) to account for charge penetration effects in water-water interactions, allowing electrostatic interactions to be accurately described. Three different Gaussian electrostatic models, GEM-3S, GEM-5S, and GEM-6S are designed with s-type Gaussian functions. The coefficients and exponents of the Gaussian functions are optimized using the electrostatic potential (ESP) fitting procedure based on that of the MP2/aug-cc-pVTZ method. The electrostatic energies of ten different water dimers that were calculated with GEM-6S agree well with the results of symmetry-adapted perturbation theory (SAPT), indicating that this designed model can be effectively applied to future water models.