A discrete solvent reaction field model for calculating molecular linear response properties in solution

Lasse Jensen, Piet Th Van Duijnen, Jaap G. Snijders

Research output: Contribution to journalArticle

71 Scopus citations

Abstract

A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties in solution was discussed. The model combined a classical (MM) description of the discrete solvent molecules with a time-dependent density functional theory (QM) description of solute molecule. It was found that accurate results in agreement with correlated wave function results were obtained using xc-potentials with the correct asymptotic behavior.

Original languageEnglish (US)
Pages (from-to)3800-3809
Number of pages10
JournalJournal of Chemical Physics
Volume119
Issue number7
DOIs
StatePublished - Aug 15 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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