The same logic can be transferred to WS. By default, the initial ensemble of the structures produced from the harmonic wavefunction via WS (Equation ) has no anharmonicity. However, the system evolves at the anharmonic PES for some time, thus allowing the classical dynamics capturing the anharmonicity to some extent. In other words, the WS procedure ensures the quantum behavior, while the anharmonicity of the PES is considered through MD. To test this, we performed a series of simulations (for details see ESI). Figure shows the results for the first two moments of the interatomic distribution, the averaged distance ⟨r⟩ and the amplitude l (Equation ).