Journal or Book Title
Journal of Chemical Physics
An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transferinteraction. 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 transferenergies 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.
Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Li, Hui; Gordon, Mark S.; and Jensen, Jan H., "Charge Transfer Interaction in the Effective Fragment Potential Method" (2006). Chemistry Publications. 481.