Slide 15 of 17
Jaguar uses a self-consistent reaction field (SCRF) model, which couples an accurate ab initio description of the charge distribution to a well-defined and realistic representation of the molecular cavity. The SCRF calculation is done by first calculating the gas phase wavefunction of the solute molecule, from which the electrostatic potential fitted charges are passed to an efficient finite element solver, which determines the reaction field by numerical solution of the Poisson-Boltzmann equations and represents the solvent as a layer of charges at the solute's molecular surface, which serves as the dielectric continuum boundary. The solvent point charges are incorporated in a subsequent wavefunction evaluation and the process is repeated until self-consistency is obtained.
Jaguar contains parameters for several common solvents:
Jaguar also allows input of explicit solvent parameters to define additional solvents.