Performance of a new hybrid Hartree-Fock/Kohn-Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts

We have implemented a new hybrid Hartree-Fock/Kohn-Sham model recently intr oduced by Becke (B98) in a fully self-consistent approach including analyti cal first and second derivatives with respect to both geometric and electro magnetic field parameters. Since this functional was originally optimized w ith respect to formation enthalpies only, we analyze in this Letter its per formance for other properties including geometric structures, vibrational f requencies, polarisabilities and NMR chemical shifts. The results delivered by the B98 model are comparable to those of the best current functionals, namely B3LYP far geometries and vibrational frequencies and PBE0 for electr ic and magnetic properties. The implementation in a package including refin ed linear scaling approaches paves the route for more reliable studies of l arge systems. (C) 1999 Elsevier Science B.V. All rights reserved.