Coupled cluster/ molecular mechanics method: implementation and application to liquid water

Authors :: Kongsted, Jacob
Osted, Andres
Mikkelsen, Kurt V.
Christiansen, Ove
Source :: Journal of Physical Chemistry A. April 10, 2003, Vol. 107 Issue 14, 2578-2588
Publication Year :: 2003
Abstract: Theory and implementation of the first method that combined cluster and molecular mechanics (CC/MM) theory is presented. Interaction and solvation energies of condensed phase molecules were calculated by introducing the interactions between the solute (QM) and the solvent (MM) molecules into the coupled cluster Lagranfian.

Subjects :: Quantum theory -- Research
Molecular dynamics -- Research
Solution (Chemistry) -- Research
Solution (Chemistry) -- Optical properties
Chemistry, Physical and theoretical -- Research
Chemicals, plastics and rubber industries

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