Charge transfer interaction in the effective fragment potential method

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

Research output: Contribution to journalArticle

58 Citations (Scopus)

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

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Charge transfer
charge transfer
fragments
interactions
Molecular orbitals
self consistent fields
molecular orbitals
perturbation theory
Decomposition
decomposition
gradients
energy
matrices

ASJC Scopus subject areas

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

Cite this

Charge transfer interaction in the effective fragment potential method. / Li, Hui; Gordon, Mark S.; Jensen, Jan H.

In: Journal of Chemical Physics, Vol. 124, No. 21, 214108, 07.06.2006.

Research output: Contribution to journalArticle

Li, Hui ; Gordon, Mark S. ; Jensen, Jan H. / Charge transfer interaction in the effective fragment potential method. In: Journal of Chemical Physics. 2006 ; Vol. 124, No. 21.
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