Thermochemistry

Supposing that you have run a vibrational calculation using ase (either directly using the ase.vibrations.Vibrations class or indirectly using ccu.workflows.vibration.run_vibration() function), then then thermochemical results can be retrived using the ccu.thermo.gibbs.calculate_free_energy() function:

from pathlib import Path

with Path('vib.txt') as vib_file:
    ts, zpe, freq = calculate_free_energy(
        vib_file=vib_file,
        approximation="HARMONIC"
    )

The above code assumes that you have written the vibrational energies from the vibrational calculation to a file called vib.txt.