Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

Key Points

• This research aims to develop electric dipole and polarizability surfaces for the methanol molecule using advanced computational techniques.
• Used ab initio electronic structure data at the CCSD/aug-cc-pVTZ level of theory.
• Applied equivariant neural networks for modeling property surfaces.
• Successfully developed accurate dipole and polarizability surfaces for methanol.
• These surfaces enhance understanding of vibrational spectra in complex molecules.