Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy.

Abstract

We proposed linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD). Because the electrostatic potential induced by solvent molecules is approximated by linear response to the density change of solute molecule, new algorithm becomes significantly simple compared to the original RISM-SCF-SEDD. The present method was applied to simple molecules and p-nitroaniline (PNA). The maximum relative error of the linear response approximation is less than 1.0% in the solvation free energies of the simple molecules. The present method also achieved a stable calculation of PNA.

DOI: 10.1063/1.4802001

Cite this paper

@article{Yokogawa2013LinearRA, title={Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy.}, author={Daisuke Yokogawa}, journal={The Journal of chemical physics}, year={2013}, volume={138 16}, pages={164109} }