Table 10.

Some selected components of the frequency-dependent first-order hyperpolarizability $\mathrm{\beta }\left(-2\mathrm{\omega },\mathrm{\omega },\mathrm{\omega }\right)$ (in 10⁻³⁰ esu) and second-order hyperpolarizability $\mathrm{\gamma }\left(-2\mathrm{\omega },\mathrm{\omega },\mathrm{\omega },0\right)$ (in 10⁻³⁶ su), second- and third-order total optical susceptibilities ${\mathrm{\chi }}_{\mathrm{T}}^{\mathrm{S}\mathrm{H}\mathrm{G}}\left(-2\mathrm{\omega };\mathrm{\omega },\mathrm{\omega }\right)$ and ${\mathrm{\chi }}_{\mathrm{T}}^{\mathrm{T}\mathrm{H}\mathrm{G}}\left(-2\mathrm{\omega };\mathrm{\omega },\mathrm{\omega }\right)$ at λ = 1064 nm.

parameters/method	ωB97XD
β xxx	0.009
β yyy	−0.121
β zzz	−0.838
β x	0.020
β y	−0.116
β z	−0.838
${\mathrm{\beta }}_{\mathrm{T}}\left(-2\mathrm{\omega };\mathrm{\omega },\mathrm{\omega }\right)$	0.847
γ xxxx	0.161
γ yyyy	3.382
γ zzzz	26.323
γ xxyy	0.299
γ yyzz	0.505
γ xxzz	0.581
$\overline{\mathrm{\gamma }}\left(-2\mathrm{\omega };\mathrm{\omega },\mathrm{\omega },0\right)$	6.527
${\mathrm{\chi }}_{\mathrm{T}}^{\mathrm{S}\mathrm{H}\mathrm{G}}\left(-2\mathrm{\omega };\mathrm{\omega },\mathrm{\omega }\right)$ (pm V−1)	2.392
${\mathrm{\chi }}_{\mathrm{T}}^{\mathrm{T}\mathrm{H}\mathrm{G}}\left(-2\mathrm{\omega };\mathrm{\omega },\mathrm{\omega }\right)$ (×10−22 m2 V−2)	1.410