Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method.
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.
Bultinck
Patrick
P
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium. Patrick.Bultinck@rug.ac.be
Langenaeker
Wilfried
W
Carbó-Dorca
Ramon
R
Tollenaere
Jan P
JP