Charge transfer interaction in the effective fragment potential method

Hui Li, Mark S. Gordon, Jan H. Jensen

Research output: Contribution to journalArticle

61 Scopus citations

Abstract

An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies that are in reasonable agreement with the reduced variational space energy decomposition analysis. The formulas for the charge transfer gradients with respect to EFP translational and rotational displacements are also derived and implemented.

Original languageEnglish (US)
Article number214108
JournalJournal of Chemical Physics
Volume124
Issue number21
DOIs
StatePublished - Jun 7 2006

ASJC Scopus subject areas

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

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