期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 16, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4802001
关键词
-
资金
- [24750015]
- Grants-in-Aid for Scientific Research [24750015] Funding Source: KAKEN
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. (C) 2013 AIP Publishing LLC.
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