Chen Qu

Mode-Selective Dual-Level Vibrational Perturbation Theory Assisted by Machine Learning for Rotational and Vibrational Spectra of Benzoic Acid and Aspirin.

The combined microwave/IR analysis supports a controlled, mode-selective high-level correction of low-level or machine-learned anharmonic layers while also clarifying the limits of the strategy when a high-quality machine-learned potential is not already available.