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

A multicavity reaction field method is proposed for the quantum-chemical calculation of medium dielectric effects on the electronic structure of molecules in solution. This method is based on the gauge-independent partitioning of the molecule total reaction field in the polarizable medium into the partial reaction fields which belong to the rotationally or inversionally flexible groups in the molecule. The results of the calculations of the solvation free energies in aqueous solution of molecules containing such groups are presented and compared with the results obtained using the single spherical cavity self-consistent reaction field (SCRF) method.