TTM2-F model of water
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A flexible ab initio model of water.
See also
References
- Christian J. Burnham, Jichen Li, Sotiris S. Xantheas and Maurice Leslie "The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih", Journal of Chemical Physics 110 pp. 4566-4581 (1999)
- C. J. Burnham and S. S. Xantheas "Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface", Journal of Chemical Physics 116 pp. 5115-5124 (2002)
- George S. Fanourgakis and Sotiris S. Xantheas "The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited", Journal of Physical Chemistry A 110 pp. 4100-4106 (2006)