Add support for HarmonicThermo
thermo treatment in TBLite's frequency calculation
#2371
Labels
enhancement
New feature or request
What new feature would you like to see?
TBLite works for both molecules and solids. However, right now, the
freq_job
in TBLite will always compute the thermochemistry under the ideal gas approximation (IdealGasThermo
). This is not always applicable, so we should add support for theHarmonicThermo
method as well, which is already in quacc.We should mimic what was already done with VASP's
freq_job
function here. We add athermo_method
keyword argument tofreq_job
that takes"ideal_gas"
or"harmonic"
, defaulting toThe text was updated successfully, but these errors were encountered: