Nonempirically tuning range-separated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds

Owing to the fact that the conventional density functional theory (DFT) approximations cannot accurately interpret some of the ground and excited state properties, optimally tuned range-separated (OT-RS) density functionals have been developed and successfully applied to several problems over the last years. In this work, the accountability of OT-RS DFT approximations is put into broader perspective for optical properties of hydrogen-bonded systems. More specifically, besides analyzing the performance of standard long-range corrected (LC) functionals, the two new nonempirically OT-RS functionals are presented for dipole polarizabilities of hydrogen-bonded nanoclusters. The performance of the proposed OT-RS density functionals in comparison with other LC functionals is assessed in detail for isotropic and anisotropic polarizabilities of various nanoclusters of H2O, NH3, HF, and binary mixtures of HF-H2O. From the obtained results, the novel OT-RS functionals are shown to be accurate for the calculations of dipole polarizabilities of the hydrogen-bonded systems. On the whole, our study extends the applicability of OT-RS density functionals for modeling the electric response properties of hydrogen-bonded nanoclusters.