Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method
Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó‐Dorca, Jan P. Tollenaere · Journal of Chemical Information and Computer Sciences · 2002
The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations. Molecular descriptors include atomic charges and different related descriptors as well as Fukui functions, hardness and softness.