ASSESSMENT OF THE LANGEVIN DIPOLES SOLVATION MODEL FOR HARTREE-FOCK WAVE-FUNCTIONS

The Langevin dipoles (LD) solvation model is presented in the context of ab initio Hartree-Fock calculations. Details of its implementation and parameterization are discussed. The LD model is very simple and re quires little extra cost above that of a gas-phase calculation. As imp lemented, the model is restricted to aqueous solutions, however, the e xtension of the model to other polar solvents would merely require a s imple reparameterization. The model gives free energies of solvation o f the same order of accuracy as more sophisticated (and costly) solvat ion models.