Cluster size convergence for the energetics of the oxygen evolving complex in PSII.

摘要: Density functional theory calculations have been made to investigate the stability of energetics for oxygen evolving complex photosystem II. Results published elsewhere given excellent agreement with experiments both and structures, where many experimental results were obtained several years after done. The computational a careful extension from small models size about 200 atoms, was demonstrated. However, recently by Isobe et al., suggesting that very different could be if model extended 340 atoms. present study aims at understanding this difference comes from. © 2017 Authors. Journal Computational Chemistry Published Wiley Periodicals, Inc.