How do I calculate the frequency-dependent second hyperpolarizability, GAMMA?
The beta tensor can be obtained by using the input key RESPONSE, for example: RESPONSE HYPERPOL 0.03 DYNAHYP ALLCOMPONENTS END In order to obtain gamma, one should calculate beta in small electric fields. Such a field can be switched on by specifying, for example: EFIELD 0 0 0.001 for an electric field of 0.001 a.u. in the z-direction The beta calculation needs to be repeated for different field directions. gamma_zzzz can be obtained from (for example): gamma_zzzz = beta_zzz (E=0.001 z) – beta_zzz (E=-0.001z) / (2 * 0.001) Similar relations hold for other tensor components.
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