Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds

Shuping Huang, Qisheng Zhang, Yoshihito Shiota, Tetsuya Nakagawa, Kazuhiro Kuwabara, Kazunari Yoshizawa, Chihaya Adachi

Research output: Contribution to journalArticlepeer-review

204 Citations (Scopus)

Abstract

Our work reveals a high dependence on charge-transfer (CT) amounts for the optimal Hartree-Fock percentage in the exchange-correlation functional of time-dependent density functional theory (TD-DFT) and the error of a vertical transition energy calculated by a given functional. Using these relations, the zero-zero transition energies of the first singlet and first triplet excited states of various CT compounds are accurately reproduced. 3CT and locally excited triplet (3LE) states are well distinguished and calculated independently.

Original languageEnglish
Pages (from-to)3872-3877
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume9
Issue number9
DOIs
Publication statusPublished - Sep 10 2013

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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