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Cluster size convergence for the energetics of the oxygen evolving complex in PSII
Author(s) -
Siegbahn Per E. M.,
Li Xichen
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24863
Subject(s) - energetics , density functional theory , stability (learning theory) , cluster (spacecraft) , statistical physics , convergence (economics) , photosystem ii , chemical physics , extension (predicate logic) , computational chemistry , cluster size , oxygen evolving complex , chemistry , physics , electronic structure , computer science , thermodynamics , photosynthesis , machine learning , biochemistry , economics , programming language , economic growth
Density functional theory calculations have been made to investigate the stability of the energetics for the oxygen evolving complex of photosystem II. Results published elsewhere have given excellent agreement with experiments for both energetics and structures, where many of the experimental results were obtained several years after the calculations were done. The computational results were obtained after a careful extension from small models to a size of about 200 atoms, where stability of the results was demonstrated. However, recently results were published by Isobe et al., suggesting that very different results could be obtained if the model was extended from 200 to 340 atoms. The present study aims at understanding where this difference comes from. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.