Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII

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

doi:10.1016/j.cplett.2018.05.046

Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII

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

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Relative stability between manganese hydroxide (H₂O)₂(OH)₄Mn(IV)–OH (1) and manganese oxo (H₂O)₃(OH)₃Mn(IV)[dbnd]O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG CASSCF based on thirteen active orbitals and thirteen active electrons {13, 13} CAS space indicted the greater stability of 2 than 1. On the other hand, the relative stability between 1 and 2 was reversed by UCC SD, DLPNO-UCC SD, CASPT2 and CAS-DFT, indicating an important role of dynamical electron correlation corrections. Implications of present results are discussed to elucidate scope and applicability of hybrid DFT (HDFT) methods for 1 and 2.

Original language	English
Pages (from-to)	85-91
Number of pages	7
Journal	Chemical Physics Letters
Volume	705
DOIs	https://doi.org/10.1016/j.cplett.2018.05.046
Publication status	Published - Aug 2018

Keywords

CAS-DFT method
CaMnO cluster
DMRG method
LPNO-CC method
OEC of PSII
Reaction mechanism
Water oxidation

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Kawakami, T., Miyagawa, K., Isobe, H., Shoji, M., Yamanaka, S., Katouda, M., Nakajima, T., Nakatani, K., Okumura, M., & Yamaguchi, K. (2018). Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII. Chemical Physics Letters, 705, 85-91. https://doi.org/10.1016/j.cplett.2018.05.046

Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII. / Kawakami, T.; Miyagawa, K.; Isobe, H. et al.
In: Chemical Physics Letters, Vol. 705, 08.2018, p. 85-91.

Research output: Contribution to journal › Article › peer-review

Kawakami, T, Miyagawa, K, Isobe, H, Shoji, M, Yamanaka, S, Katouda, M, Nakajima, T, Nakatani, K, Okumura, M & Yamaguchi, K 2018, 'Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII', Chemical Physics Letters, vol. 705, pp. 85-91. https://doi.org/10.1016/j.cplett.2018.05.046

Kawakami T, Miyagawa K, Isobe H, Shoji M, Yamanaka S, Katouda M et al. Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII. Chemical Physics Letters. 2018 Aug;705:85-91. doi: 10.1016/j.cplett.2018.05.046

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title = "Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII",

abstract = "Relative stability between manganese hydroxide (H2O)2(OH)4Mn(IV)–OH (1) and manganese oxo (H2O)3(OH)3Mn(IV)[dbnd]O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG CASSCF based on thirteen active orbitals and thirteen active electrons {13, 13} CAS space indicted the greater stability of 2 than 1. On the other hand, the relative stability between 1 and 2 was reversed by UCC SD, DLPNO-UCC SD, CASPT2 and CAS-DFT, indicating an important role of dynamical electron correlation corrections. Implications of present results are discussed to elucidate scope and applicability of hybrid DFT (HDFT) methods for 1 and 2.",

keywords = "CAS-DFT method, CaMnO cluster, DMRG method, LPNO-CC method, OEC of PSII, Reaction mechanism, Water oxidation",

author = "T. Kawakami and K. Miyagawa and H. Isobe and M. Shoji and S. Yamanaka and M. Katouda and T. Nakajima and K. Nakatani and M. Okumura and K. Yamaguchi",

note = "Funding Information: This work has been supported by a Grants-in-Aid for Scientific Research No. 17H06433 (KY) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

month = aug,

doi = "10.1016/j.cplett.2018.05.046",

language = "English",

volume = "705",

pages = "85--91",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

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T1 - Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII

AU - Kawakami, T.

AU - Miyagawa, K.

AU - Isobe, H.

AU - Shoji, M.

AU - Yamanaka, S.

AU - Katouda, M.

AU - Nakajima, T.

AU - Nakatani, K.

AU - Okumura, M.

AU - Yamaguchi, K.

N1 - Funding Information: This work has been supported by a Grants-in-Aid for Scientific Research No. 17H06433 (KY) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. Publisher Copyright: © 2018 Elsevier B.V.

PY - 2018/8

Y1 - 2018/8

N2 - Relative stability between manganese hydroxide (H2O)2(OH)4Mn(IV)–OH (1) and manganese oxo (H2O)3(OH)3Mn(IV)[dbnd]O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG CASSCF based on thirteen active orbitals and thirteen active electrons {13, 13} CAS space indicted the greater stability of 2 than 1. On the other hand, the relative stability between 1 and 2 was reversed by UCC SD, DLPNO-UCC SD, CASPT2 and CAS-DFT, indicating an important role of dynamical electron correlation corrections. Implications of present results are discussed to elucidate scope and applicability of hybrid DFT (HDFT) methods for 1 and 2.

AB - Relative stability between manganese hydroxide (H2O)2(OH)4Mn(IV)–OH (1) and manganese oxo (H2O)3(OH)3Mn(IV)[dbnd]O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG CASSCF based on thirteen active orbitals and thirteen active electrons {13, 13} CAS space indicted the greater stability of 2 than 1. On the other hand, the relative stability between 1 and 2 was reversed by UCC SD, DLPNO-UCC SD, CASPT2 and CAS-DFT, indicating an important role of dynamical electron correlation corrections. Implications of present results are discussed to elucidate scope and applicability of hybrid DFT (HDFT) methods for 1 and 2.

KW - CAS-DFT method

KW - CaMnO cluster

KW - DMRG method

KW - LPNO-CC method

KW - OEC of PSII

KW - Reaction mechanism

KW - Water oxidation

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII

Abstract

Keywords

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