Chemical Physics Letters, Vol.644, 163-166, 2016
Isotropic polarizability of ozone from double-hybrid approximations
Literature survey on the electric response properties of ozone reveals that the accurate prediction of its dipole polarizability and resolving the discrepancies in this context is a challenging case to current structure theories. In this Letter, we report the results of approximations from the highest rung of Jacob's ladder, double-hybrid (DH) functionals, for dipole polarizability of ozone. Benchmarking the two families of DHs, parameterized and parameter-free models, we find that the functionals B2 pi-PLYP and PBEO-DH as empirical and nonempirical DHs, respectively, provide the results in line with those obtained from the high correlated ab initio approaches. (C) 2015 Elsevier B.V. All rights reserved.