TY - JOUR
T1 - 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
AU - Miyagawa, K.
AU - Kawakami, T.
AU - Isobe, H.
AU - Shoji, M.
AU - Yamanaka, S.
AU - Nakatani, K.
AU - Okumura, M.
AU - Nakajima, T.
AU - Yamaguchi, K.
N1 - Funding Information:
This work has been supported by MEXT KAKENHI Grant Nos. JP18H05154 , JP18H05167 , JP17H06434 (MS, HI, KY) and FOCUS Establishing Supercomputing Center of Excellence. Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan . Helpful comments from referees.
Funding Information:
This work has been supported by MEXT KAKENHI Grant Nos. JP18H05154, JP18H05167, JP17H06434 (MS, HI, KY) and FOCUS Establishing Supercomputing Center of Excellence. Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan. Helpful comments from referees.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/10
Y1 - 2019/10
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2019.136660
DO - 10.1016/j.cplett.2019.136660
M3 - Article
AN - SCOPUS:85070512855
SN - 0009-2614
VL - 732
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 136660
ER -