CALCULATION OF MOLECULAR ELECTROSTATIC POTENTIALS AND FUKUI FUNCTIONSUSING DENSITY-FUNCTIONAL METHODS

The performance of different density functional methods in the calcula tion of molecular electrostatic potentials and Fukui functions, i.e. t wo reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP an d B3PW91 yield results close to accurate electron correlation methods if basis sets of sufficient quality are used.