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pyHRSOA_pyTHSOA

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We present pyHRSOA and pyTHSOA, two Python post-processing codes for the simulation of the circular differential scattering ratio, which is the central observable for two novel and promising nonlinear chiroptical techniques: the hyper-Rayleigh scattering optical activity (HRS-OA) and for the third-harmonic scattering optical activity (THS-OA) spectroscopies. These post-processing codes extract the experimental observable from previously computed quadratic and cubic response functions obtained with the DALTON quantum chemistry software.

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March 27, 2025

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