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.

Keywords: 
• density functional theory approach /
• transition metal complex /
• nonlinear optics