RESPONSE
HYPERPOL LaserFreq
END
The first hyperpolarizability tensor b is calculated (in atomic units in the 'theoreticians convention', i.e. convention T=AB in Ref. [92]) if the subkey HYPERPOL is present with a specification of the laser frequency (in hartree units). If also the subkey ALLCOMPONENTS is specified, all components of the hyperpolarizability tensor will be obtained.
As mentioned before, by default only the static dipole hyperpolarizability tensor is computed. If one is interested in the frequency-dependent hyperpolarizability, the input could look like:
RESPONSE
ALLCOMPONENTS
HYPERPOL 0.01
DYNAHYP
END
The subkey DYNAHYP has to be added and the main frequency ω has to be specified in Hartrees after the subkey hyperpol. In the output all nonzero components of the tensors governing the static first hyperpolarizability, second harmonic generation, electro-optic pockels effect, and optical rectification are printed.
Note: Second hyperpolarizabilities are currently not available
analytically. Some can however be obtained by calculating the first
hyperpolarizability in a finite field.
The effect of using different DFT functionals (LDA, LB94, BLYP) on
hyperpolarizabilities in small molecules has been investigated in [77].
