Components of the static electric dipole polarizability (α), the first and second hyperpolarizability (β, γ) tensors have been calculated by an ab initio method for four complexes containing gold, Ph3PAuC≡CR (R＝C6H4OCH3, Ph, C6H4NO2 and PyNO2). Their geometries were optimized at the B3LYP/CEP-121G level. The relativistic corrections and electron correlation effects have been taken into account by the effective-core potential and the second-order many body perturbation theory calculations. A simplified basis set LFK2, has been presented based on the ECP-HYPOL and LFK basis sets. The calculation results were consistent with experimental ones.

Key words: gold complex, nonlinear optical property, basis set, ab initio