title: Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings.
abstract: We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.
authors.affiliation: Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS) , Seoul 136-701, Republic of Korea.|Department of Chemistry, Korea University , Seoul 136-701, Republic of Korea.
authors.forename: Bartosz
authors.initials: B
authors.lastname: Błasiak
authors.affiliation: Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS) , Seoul 136-701, Republic of Korea.|Department of Chemistry, Korea University , Seoul 136-701, Republic of Korea.
authors.forename: Michał
authors.initials: M
authors.lastname: Maj
authors.affiliation: Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS) , Seoul 136-701, Republic of Korea.|Department of Chemistry, Korea University , Seoul 136-701, Republic of Korea.
authors.forename: Minhaeng
authors.initials: M
authors.lastname: Cho
authors.affiliation: Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Technology , Wybrzeże Wyspiańskiego 27, Wrocław 50-370, Poland.
authors.forename: Robert W
authors.initials: RW
authors.lastname: Góra