A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties in solution was discussed. The model combined a classical (MM) description of the discrete solvent molecules with a time-dependent density functional theory (QM) description of solute molecule. It was found that accurate results in agreement with correlated wave function results were obtained using xc-potentials with the correct asymptotic behavior.
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry