Quasi-harmonic free energies from Gaussian output files


A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent. All (electronic, translational, rotational and vibrational) partition functions are recomputed and will be adjusted to any temperature or concentration. These default to 298.15 K and 1 atmosphere.

GoodVibes is freely available (CC-BY license) from GitHub and is used by several groups worldwide. Install from the command line using pip install goodvibes

thermochemistry gaussian vibrational entropy quasiharmonic python