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

Electric dipole and polarizability surfaces are developed for the methanol molecule using {\it ab initio} electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property surfaces are used to compute vibrational infrared and Raman intensities up to the OH stretching fundamental vibration. The intensity computations use the vibrational energies and wave functions obtained in continued variational vibrational computations from earlier work [J. Chem. Phys. 163, 064101 (2025)]. The vibrational representation accounts for the large-amplitude torsion and uses curvilinear normal coordinates for the small-amplitude modes, allowing truncation of the vibrational basis set and the integration grid.

Source: arXiv:2602.17219v1 - http://arxiv.org/abs/2602.17219v1 PDF: https://arxiv.org/pdf/2602.17219v1 Original Link: http://arxiv.org/abs/2602.17219v1