Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602, Japan.
J Chem Phys. 2013 Apr 28;138(16):164109. doi: 10.1063/1.4802001.
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.
我们提出了一种线性响应近似的参考相互作用位点模型自洽场方法，该方法明确地包含了空间电子密度分布（RISM-SCF-SEDD）。由于溶剂分子诱导的静电势是通过线性响应溶质分子密度变化来近似的，因此与原始 RISM-SCF-SEDD 相比，新算法显著简化。本方法应用于简单分子和对硝基苯胺（PNA）。在简单分子的溶剂化自由能中，线性响应近似的最大相对误差小于 1.0%。本方法还实现了 PNA 的稳定计算。
