We note that in conventional NVT simulations, the simulation temperature can affect the final spectra, including both peak positions and peak intensities. This is in contrast to quantum simulations, in which only peak intensities change with temperature. The temperature dependence of peak positions in classical simulations is a known artifact, although temperature elevation is often used to account for anharmonicities and mode coupling effects, which are absent in harmonic analysis. Similarly, since the direct NVE scheme is also based on classical simulations, the final spectra will depend on the simulation energy E. A finite energy E will naturally lead to the incorporation of anharmonic and mode coupling effects, which we will show later to be important for accurate spectrum prediction in the challenging water cluster systems. Nevertheless, this finite energy does not need to be high in CNEO-MD as compared to conventional quasiclassial MD (NVE -zpe), because zero-point energies are already incorporated into the underlying effective potential energy surfaces in CNEO-MD. Therefore, CNEO-MD should not be used in combination with the NVE -zpe method and thus will not suffer from zero-point leakage problems.