potential-energy-surface

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QuantumDynamicsLab / PES2MP_ipynb
PES2MP: Get radial coefficients from PES via multipole expansion
astrochemistry potential-energy-surface molscat chemical-physics collision computational-chemistry curve-fitting scattering supervised-machine-learning theoretical-chemistry legendre-polynomials multipole multipole-expansion spherical-harmonics
Language:Jupyter Notebook