Computational study on the exchange-correlation function in density functional theory and optical nonlinearity of transition-metal complexes

Abstract

Dipole moments, polarizabilities and first hyperpolarizabilities of a series of transition metal complexes have been studied by employing various exchange-correlated potentials within the density functional theory (DFT). Taking into consideration the basis set and frequency-dispersion effects, the efficiencies of these potentials have been calibrated by comparing with the ab initio results of MP2, HF and experimental measurements. The effect of different portion of exchanged-correlated functional of hybrid-DFT on dipole moment, polarizability and first hyperpolarizability has been discussed as well.