Figure : Probability density of H in water obtained from CMD at 300 K for 100 ps drawn as a yellow isosurface by VESTA. For easy viewing, only a row of complexes arranged along the c axis is shown. Atoms other than the H in water are displayed in their average positions during the 100-ps simulation run. The colors of the atoms are the same as those in Fig. Dynamics In contrast to AIMD, using the developed force field enables CMD calculations with a relatively large number of atoms and simulation periods for Ho-(DBM) 3 • H 2 O. The atomic vibrational motion was evaluated from CMD results by means of the velocity-velocity correlation function, which is also useful for interpreting experimental IR spectra. The velocity-velocity correlation, G(t), was calculated from the CMD data of each atom. The Fourier transform of G(t) derives the density of states (DOS) related to the vibrational spectra, I(ω), of the system: