Abstract
Under the two-state model approximation,we estimated the intermolecular electron transfer integrals of the face-to-face benzene dimers with different methods.Among these methods,the isolated orbital method based on the self-consistent field (SCF) single electron Hamiltonian (Fock matrix) can readily do the Lwdin's symmetric transformation to get reasonable coupling values.The basis set and distance dependent electron transfer integrals were systemically investigated by isolated orbital method.Compared with the accurate values from the searching minimum splitting between the two state based along the reaction coordinates,the isolated orbital method with D95V basis set show very good performance in distance dependence.
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