Charge transfer interaction in the effective fragment potential method.
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.
Li
Hui
H
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Gordon
Mark S
MS
Jensen
Jan H
JH
D002627:Chemistry, Physical / Q000379:methods*; D004583:Electrons; D007700:Kinetics; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D012984:Software; D014867:Water / Q000737:chemistry
D014867:Water