A coupled-cluster solvent reaction field method

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. (C) 1999 American Institute of Physics. [S0021-9606(99)51403-7].