Abstract
A method for introducing the coupling between a molecule and an outer solvent in molecular coupled-cluster calculations is presented. The method is a coupled-cluster self-consistent reaction field (CCSCRF) method. The outer solvent is represented as a dielectric medium which is characterized by the dielectric constants of the solvent. The interaction between solute and solvent is introduced into the coupled-cluster Lagrangian and a self-consistent solution is obtained. Sample calculations are presented for total energies and structures for H2O, H2S, and CO. Furthermore, the rotation barrier of 1,2-Dichloroethane is determined in vacuum and different solvents and the results are compared to experimental data.
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