Cut wrong vibrations in IdealGasThermo
thermochemistry.py class IdealGasThermo
about line 442
# Cut the vibrations to those needed from the geometry.
if natoms:
if geometry == 'nonlinear':
self.vib_energies = vib_energies[-(3 * natoms - 6):]
elif geometry == 'linear':
self.vib_energies = vib_energies[-(3 * natoms - 5):]
elif geometry == 'monatomic':
self.vib_energies = []
else:
self.vib_energies = vib_energies
It will cut the vibrations However, if the vibration is from large to small (similar with the example https://wiki.fysik.dtu.dk/ase/ase/thermochemistry/thermochemistry.html ), the large vibrations will be cut.
You had better sort the vibrations before cut them.
Edited by hellozhaoming