Can coupled-cluster methods be used to describe excited states of the building blocks of DNA?

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Recent developments in Coupled-Cluster (CC) theory of excited states, which allow the application of these expensive methods for nucleobases and even for their complexes, are overviewed. Accuracy of the methods is analyzed and some recent encouraging results summarized. Finally, we speculate about possible directions of future research and how the CC calculations can be extended to the electric properties of DNA, in particular transport properties.

Original languageEnglish
Pages (from-to)1821-1827
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number14
DOIs
Publication statusPublished - Jul 15 2013

Keywords

  • DNA
  • EOM-CC
  • couple-cluster theory
  • excited states
  • nucleobases

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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