Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations

Domain-based local pair natural orbital coupled cluster single and double with triple perturbation correction methods were performed to elucidate the stabilities of 10 intermediate structures of the CaMn4Ox cluster of the oxygen evolving complex of photosystem II.

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Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional

Dalton Transactions ◽

10.1039/c2dt31420g ◽

2012 ◽

Vol 41 (44) ◽

pp. 13727 ◽

Cited By ~ 139

Author(s):

H. Isobe ◽

M. Shoji ◽

S. Yamanaka ◽

Y. Umena ◽

K. Kawakami ◽

...

Keyword(s):

Photosystem Ii ◽

Density Functional ◽

Oxygen Evolving Complex ◽

Oxygen Evolving ◽

Hybrid Density Functional

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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

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136660 ◽

2019 ◽

Vol 732 ◽

pp. 136660 ◽

Cited By ~ 4

Author(s):

K. Miyagawa ◽

T. Kawakami ◽

H. Isobe ◽

M. Shoji ◽

S. Yamanaka ◽

...

Keyword(s):

Photosystem Ii ◽

Oxygen Evolving Complex ◽

Natural Orbital ◽

Local Pair ◽

Oxygen Evolving

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Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00359 ◽

2015 ◽

Vol 11 (9) ◽

pp. 4054-4063 ◽

Cited By ~ 134

Author(s):

Dimitrios G. Liakos ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Natural Orbital ◽

Functional Theory ◽

Local Pair ◽

Cluster Quality

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A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics

Molecular Physics ◽

10.1080/00268976.2020.1797916 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1797916

Author(s):

Alexander A. Auer ◽

Van Anh Tran ◽

Bikramjit Sharma ◽

Georgi L. Stoychev ◽

Dominik Marx ◽

...

Keyword(s):

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ab Initio Molecular Dynamics ◽

Coupled Cluster ◽

Natural Orbital ◽

Functional Theory ◽

Theory Versus ◽

Local Pair

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Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.1422058112 ◽

2015 ◽

Vol 112 (13) ◽

pp. 3979-3984 ◽

Cited By ~ 26

Author(s):

Xichen Li ◽

Per E. M. Siegbahn ◽

Ulf Ryde

Keyword(s):

Photosystem Ii ◽

Water Oxidation ◽

Density Functional ◽

Structural Changes ◽

Complete Agreement ◽

Oxygen Evolving Complex ◽

Chemical Modeling ◽

Oxygen Evolving ◽

High Degree ◽

Exafs Spectra

Most of the main features of water oxidation in photosystem II are now well understood, including the mechanism for O–O bond formation. For the intermediate S2 and S3 structures there is also nearly complete agreement between quantum chemical modeling and experiments. Given the present high degree of consensus for these structures, it is of high interest to go back to previous suggestions concerning what happens in the S2–S3 transition. Analyses of extended X-ray adsorption fine structure (EXAFS) experiments have indicated relatively large structural changes in this transition, with changes of distances sometimes larger than 0.3 Å and a change of topology. In contrast, our previous density functional theory (DFT)(B3LYP) calculations on a cluster model showed very small changes, less than 0.1 Å. It is here found that the DFT structures are also consistent with the EXAFS spectra for the S2 and S3 states within normal errors of DFT. The analysis suggests that there are severe problems in interpreting EXAFS spectra for these complicated systems.

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