The theory and implementation of a discrete reaction field model within density functional theory are presented. The model combines a quantum mechanical description at the density functional theory (DFT) level of theory of the solute and a classical description of the discrete solvent molecules. Thus, the solvent molecules are described using atomic point charges for representing the permanent electronic charge distribution and atomic polarizabilities for describing the solvent polarization arising from many-body interactions.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry