Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

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). Our 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 TrESP and the TDC methods.

Source: B. Błasiak, M. Maj, M. Cho and R. W. Góra, Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings, J. Chem. Theory Comput., 2015, 11, 3259–3266.

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