Abstract
A comparison between recent ab initio quantum chemical calculations and model potential results for an intermolecular water potential is made for different stationary points in the low energy region of the potential energy surface of the cyclic homodromic water trimer and tetramer. Relative energies, structures and vibrational frequencies are compared for the local stationary points of the potential energy surfaces. The intermolecular model potential was derived almost exclusively from water monomer properties, by use of the NEMO method. The comparison shows good agreement between the NEMO water potential and MP2-R12 calculations. The use of accurate intermolecular potentials instead of ab initio methods allows for the treatment of much larger chemical system due to extensive savings in CPU time. A single point MP2-R12 energy calculation for a non-symmetrical water tetramer conformer without symmetry takes about 40 CPU hours compared with less than 0·5 second for the most sophisticated version of the NEMO potential.
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