Ensemble IR

Compare population-weighted harmonic infrared spectra and hydrogen-deuterium shifts locally.

Calculate harmonic IR spectra for a selected conformer ensemble with GFN2-xTB. Combine spectra using electronic-energy Boltzmann populations, adjust temperature, line shape and broadening, and compare hydrogen–deuterium substitution using the existing Hessians. Export spectra with their population coverage and calculation settings.

Method references: GFN2-xTB method · tblite