Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

Bartosz Błasiak, Michał Maj, Minhaeng Cho, Robert W. Góra

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)3259-3266
Number of pages8
JournalJournal of Chemical Theory and Computation
Issue number7
Publication statusPublished - 2015 Jun 30

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings'. Together they form a unique fingerprint.

Cite this