title: 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.
authors: Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602, Japan. d.yokogawa@chem.nagoya-u.ac.jp
authors: D
authors: D
authors: Yokogawa
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D002255:Carbonic Acid / Q000737:chemistry*; D004583:Electrons; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D000814:Aniline Compounds; D014867:Water; C019498:4-nitroaniline; D002255:Carbonic Acid