화학공학소재연구정보센터
Journal of Chemical Physics, Vol.116, No.9, 3730-3738, 2002
Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model
A multiconfigurational self-consistent-field/molecular mechanics (MC-SCF/MM) linear response method that includes polarization effects is presented for calculating molecular properties of solvated systems. Accessible properties include frequency-dependent molecular polarizabilities, electronic excitation energies, and transition moments. Sample calculations are presented for H2O in aqueous solution.