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Using a proxy state to improve the accuracy of truncated hyperpolarizability calculations

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posted on 2023-11-30, 06:15 authored by Sean Mossman, Mark G. Kuzyk
We have developed a simple algorithm for defining a single proxy state which accounts for state truncation in the sum-over-states calculations of the dispersion of the molecular hyperpolarizabilities. The transition strengths between the proxy state and the truncated set of states are determined using the Thomas-Reiche-Kuhn sum rules. In addition to the sum rules, this method requires as an input the off-resonant polarizability. This proxy state method can augment experimentally determined parameters or finite-state theories to allow for a more accurate prediction of the nonlinear optical properties of molecular systems. We benchmark this approach by comparison with exact perturbation calculations of one-dimensional power law potentials.

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