PROPERTIES OF SOME WEAKLY-BOUND COMPLEXES OBTAINED WITH VARIOUS DENSITY FUNCTIONALS

An improved Becke functional for the exchange energy is used in conjun ction with various correlation functionals to calculate a number of pr operties of selected weakly bound complexes, for which experimental da ta are available. Comparison of the calculated properties with earlier calculations using both approximate density functional methods and se cond-order Moller-Plesset theory methods, with respect to experimental data, shows an overall improved prediction, at no extra computational cost. In particular, the performance of our method for the studied ho momolecular hydrogen-bonded complexes is very encouraging. (C) 1997 El sevier Science B.V.