Relative stability and electronic states in the S1 state of the CaMn4O5 cluster of the OEC of the PSII by DFT and DLPNO CC calculations

Koichi Miyagawa

5:10 PM - 7:40 PM

[P26-058] Relative stability and electronic states in the S₁ state of the CaMn₄O₅ cluster of the OEC of the PSII by DFT and DLPNO CC calculations

*Koichi Miyagawa¹, Mitsuo Shoji¹, Takashi Kawakami^2,3, Hiroshi Isobe⁴, Kizashi Yamaguchi^2,5,6, Yasuteru Shigeta¹ (1. CCS, University of Tsukuba (Japan), 2. R-CCS (Japan), 3. Grad School Sci., Osaka Univ. (Japan), 4. RIIS, Okayama Univ. (Japan), 5. QIQB, Osaka Univ. (Japan), 6. SANKEN, Osaka Univ. (Japan))

Keywords:Photosystem II, Oxygen Evolving Center, DFT, Coupled Cluster

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P26

[P26-058] Relative stability and electronic states in the S1 state of the CaMn4O5 cluster of the OEC of the PSII by DFT and DLPNO CC calculations

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[P26-058] Relative stability and electronic states in the S₁ state of the CaMn₄O₅ cluster of the OEC of the PSII by DFT and DLPNO CC calculations