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molscat

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QuantumDynamicsLab / PES2MP

PES2MP: Get radial coefficients from PES via multipole expansion

collision computational-chemistry curve-fitting spherical-harmonics scattering astrochemistry supervised-machine-learning theoretical-chemistry chemical-physics multipole legendre-polynomials multipole-expansion potential-energy-surface molscat

Updated Sep 13, 2023
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