Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors

Abstract

The finite field method was used to calculate the static first and second hyperpolarizabilities (β and γ) for organic molecules. The dependence of β and γ on the applied electric field strength was investigated and used to determine the optimal field strength for each individual molecule. For γ, we designed a protocol that uses the maximum atomic distance within the molecule along the direction of the applied field to estimate optimal field strengths. However, β is nearly independent of the descriptors we considered, and largely depends on the composition (e.g., the presence of certain functional groups) of the molecule.