Molecular electric properties: an assessment of recently developed functionals

We investigate the performance of the recently proposed exchange-correlatio n functionals, B97, B97-1 and HCTH, on the prediction of electrical propert ies. The molecular dipole and quadrupole moments and the molecular dipole p olarizabilities are computed for the set of first- and second-row molecules . We compare the predictions of these new functionals with those of SCF, MP 2, BD and the DFT method with the BLYP and B3LYP functionals. The new funct ionals perform well compared with well-established functionals. The B97 and B97-1 functionals predict the dipole moment of CO in good agreement with t he experimental value. The distributed multipole analysis of CO obtained by different techniques is also reported. (C) 1999 Elsevier Science B.V. All rights reserved.