A discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution is presented. The DRF model combines a density functional theory (DFT) description of the solute with a polarizable classical description of the discrete solvent molecules. The method has been tested for a water molecule embedded in a cluster of 127 classical water molecules.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry