This study presents an alternative of the Electronegativity Equalization Method (EEM), where the usual Coulomb kernel has been transformed into a smooth function. The new framework, as the classical EEM, permits fast calculations of atomic charges in a given molecule for a small computational cost. The original EEM procedure needs to previously calibrate the different implied atomic hardness and electronegativity, using a chosen set of molecules. In the new EEM algorithm half the number of parameters needs to be calibrated, since a relationship between electronegativities and hardnesses has been found.

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atomic hardness framework coulomb kernel electronegativity equalization method eem algorithm hardnesses electronegativities calculations of atomic charges smooth molecules eem procedure

J, Chaves J M, Barroso P, Bultinck R, Carbó-Dorca,.Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).. 46 (4),1657-65.

J, Chaves J M, Barroso P, Bultinck R, Carbó-Dorca,"Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM)." 46

J, Chaves J M, Barroso P, Bultinck R, Carbó-Dorca,"Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM)."