Chemistry Letters, Vol.47, No.12, 1494-1497, 2018
Efficient Hybrid Functional and Basis Set Functions for DFT Calculation of Refractive Indices and Abbe Numbers of Organic Compounds
Time-dependent density functional theory (TD-DFT) calculations were performed on eighty-six fundamental organic compounds to examine the prediction performance for refractive indices and wavelength dispersions in the visible wavelength region of three hybrid functionals, B3LYP, CAM-B3LYP, and omega B97XD with ten kinds of Pople-type basis set functions ranging from 6-31G(d) to 6-311++G(2d,2p). The refractive indices were estimated using calculated values of wavelength-dependent molecular polarizabilities and experimental densities based on the Lorentz-Lorenz formula. Geometry optimization with CAM-B3LYP/6-31G(d,p) followed by a polarizability calculation with CAM-B3LYP/6-31+G(2d,p) gave sufficiently reliable results within a reasonable amount of computation time.