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