Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state

K. Miyagawa, T. Kawakami, H. Isobe, M. Shoji, S. Yamanaka, K. Nakatani, M. Okumura, T. Nakajima, K. Yamaguchi

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Abstract

Domain-based local pair natural orbital (DLPNO) coupled cluster single and double (CCSD) with triple perturbation (T) correction methods were applied for six different S1 structures of oxygen evolving complex (OEC) of photosystem II (PSII), showing that right-opened three S1 structures were nearly degenerated in energy. The DLPNO- CCSD(T0) calculations support proposals of the multi-intermediate models for the S1 state in accord with the EPR, other experimental and DFT computational results.

Original languageEnglish
Article number136660
JournalChemical Physics Letters
Volume732
DOIs
Publication statusPublished - Oct 2019

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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