화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.20, 8775-8783, 2001
Intermolecular exchange-induction and charge transfer: Derivation of approximate formulas using nonorthogonal localized molecular orbitals
Previous work on the efficient evaluation of the second-order exchange repulsion energy [Mol. Phys. 89, 1313 (1996)] is extended to exchange induction and charge transfer energies. The approximations outlined in the previous work are shown to be sufficient to simplify all new terms in the exchange induction and charge transfer energy terms. Both variational and couple perturbed Hatree-Fock approaches are discussed as is the use of these new energy terms in conjunction with hybrid "quantum mechanical/molecular mechanics" methods [specifically the effective fragment potential method, J. Chem. Phys. 105, 1968 (1996)].