Alternative couplings of solute-solvent interaction in RISM-SCF method

Within the framework of RISM-SCF theory, a few coupling between solute and solvent molecules are examined. We report the performance of Mulliken-type and dual-type methods in addition to the conventional method. The interaction by the dual-type is moderate relative to the other two methods and the dual-type is useful to understand the solvation effect qualitatively. (c) 2007 Elsevier B.V. All rights reserved.