Our new open-source package OVERTONE is now available on PyPI.

OVERTONE computes anharmonic vibrational spectra, including fundamentals, overtones, combination bands and IR/NIR intensities, using second-order vibrational perturbation theory (VPT2). It works with any ASE calculator, from DFT codes and ORCA to machine learning potentials and FALCON, and can also treat molecules adsorbed on surfaces.

Congratulations to Basila Bhanu Pattani Ameerjan and Mads-Peter Verner Christiansen, who developed the code with us!

pip install overtone-vpt2