Charge transfer interaction in the effective fragment potential method.

Hui Li; Mark S Gordon; Jan H Jensen

doi:10.1063/1.2196884

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Charge transfer interaction in the effective fragment potential method.

Hui Li·Mark S Gordon·Jan H Jensen

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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.

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Chemistry, Physical Electrons Kinetics Models, Molecular Models, Statistical Models, Theoretical Molecular Conformation Software Water Journal Article Research Support, U.S. Gov't, Non-P.H.S.

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Hui Li, Mark S Gordon, Jan H Jensen. 2006-06-07. Charge transfer interaction in the effective fragment potential method.. https://doi.org/10.1063/1.2196884

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