Table 1 Details of the MCTDH simulation setup.

Type of DVR, range (in a.u.), and number (N) of primitive grid points used for each vibrational coordinate. The number of single-particle functions (n) corresponding to the vibrational modes is given in the rightmost column. HO stands for harmonic oscillator–type DVR, and FFT stands for fast Fourier transform–type DVR. DOFs stands for degrees of freedom.

DOFsDVRRangeNn
Backbone elongationHO[−8.0 to 8.0]8130
TorsionFFT[−π/2 to 3π/2]25630