MULTICAVITY REACTION FIELD METHOD FOR THE SOLVENT EFFECT DESCRIPTION IN FLEXIBLE MOLECULAR-SYSTEMS

A multicavity reaction field method is proposed for the quantum-chemic al calculation of medium dielectric effects on the electronic structur e of molecules in solution. This method is based on the gauge-independ ent partitioning of the molecule total reaction field in the polarizab le medium into the partial reaction fields which belong to the rotatio nally or inversionally flexible groups in the molecule. The results of the calculations of the solvation free energies in aqueous solution o f molecules containing such groups are presented and compared with the results obtained using the single spherical cavity self-consistent re action field (SCRF) method.