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. Author manuscript; available in PMC: 2007 Nov 19.
Published in final edited form as: J Chem Phys. 2006 Mar 14;124(10):104101. doi: 10.1063/1.2173256

TABLE V.

Intermolecular polarization interaction energies (kcal/mol) for water clusters (n = 16, 20, 64) for the GEM-0 approach fitted on B3LYP/aug-cc-pVTZ vs ab initio CSOV/B3LYP/aug-cc-pVTZ values. For the GEM-0 column, results in parentheses correspond to the polarization energy of the first set of induced dipoles. RVS polarization results are given in parentheses in the Morokuma polarization column. Both are computed at the CEP 4−31G (2d) level. NC=not computed.

n Epol two-body GEM-0 (DFT) Epol two-body CSOV Epol GEM-0 [Epol GEM-0 (DFT) initial guess] Epol Morokuma/HF (Epol RVS/HF)
16 −30.75 −31.03 −48.53(−36.82) −45.11(−35.50)
20 −47.53 −48.01 −82.79(−62.60) −78.6 (NC)
64 −57.97 NC −77.89(−64.78) NC (NC)