title: Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).
abstract: 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.
authors.affiliation: Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.
authors.forename: J
authors.initials: J
authors.lastname: Chaves
authors.forename: J M
authors.initials: JM
authors.lastname: Barroso
authors.forename: P
authors.initials: P
authors.lastname: Bultinck
authors.forename: R
authors.initials: R
authors.lastname: Carbó-Dorca
mesh_terms: D000465:Algorithms; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship