Ab initio calculations of the polarizability and the hyperpolarizability of C60

The linear polarizability, $\alpha$ , and the second hyperpolarizability, $\gamma$ , of ${\mathrm{C}}_{60}$ in gas phase have been computed by ab initio cubic response theory in the random phase approximation and with an efficient parallel implementation. With a tailored, well-tested, basis set, containing more than 1000 contracted basis functions the average values of $\alpha$ and $\gamma$ are predicted to be 8.58$\times$ ${10}^{\text{−23}}$ ${\mathrm{cm}}^3$ and ${\text{5.73×10}}^{\text{−35}}$ esu, respectively, which are about 8 and 9 times larger than the corresponding values for benzene calculated at the same level of accuracy.