Journal of Chemical Physics, Vol.100, No.9, 6597-6607, 1994
A Multiconfiguration Self-Consistent Reaction Field Response Method
A multiconfiguration self-consistent reaction field linear response method is presented for calculating frequency-dependent molecular properties as well as electronic excitation energies and transition moments of solvated molecules. Sample calculations are presented of a solvated water molecule and show a substantial dependence on the properties of the surrounding solvent. The solvent effect cannot be described as a correction to the vacuum value involving simple scalar factors.
Keywords:SOLUTE ELECTRONIC-STRUCTURE;NONEQUILIBRIUM SOLVATION;CHARGE-TRANSFER;WAVE-FUNCTIONS;SOLVENT;EQUILIBRIUM;ENERGIES;LIQUIDS;STATE