SUITABILITY OF DENSITY-FUNCTIONAL METHODS FOR CALCULATION OF ELECTROSTATIC PROPERTIES

A systematic analysis was performed an the suitability of he molecular electrostatic potential (MEP) and MEP-derived properties determined b y means of density functional (DFT) methods. Attention was paid to the electrostatic potential (ESP) derived charges, the ESP and exact quan tum mechanical dipole moments, the depth of MEP minima, and the MEP di stribution in layers around the molecule for a large series of molecul es. The electrostatic properties were determined at either local or no nlocal DPT levels using different functionals. The results were compar ed with the values estimated from quantum mechanical calculations perf ormed at Hartree-Fock, Moller-Plesset up to fourth order, and CIPSI le vels. The suitability of the MEP-derived properties estimated from DFT methods is discussed for application in different areas of chemical i nterest. (C) 1997 by John Wiley & Sons, Inc.