Equivariant neural networks produce dipole and polarizability surfaces for methanol that enable variational computation of vibrational IR and Raman spectra agreeing with experiment to 2.2 cm^{-1} RMSD on fundamentals.
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Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
Equivariant neural networks produce dipole and polarizability surfaces for methanol that enable variational computation of vibrational IR and Raman spectra agreeing with experiment to 2.2 cm^{-1} RMSD on fundamentals.