Domain-based local pair natural orbital (DLPNO) coupled cluster single and double (CCSD) with triple perturbation (T) correction methods were applied for six different S1 structures of oxygen evolving complex (OEC) of photosystem II (PSII), showing that right-opened three S1 structures were nearly degenerated in energy. The DLPNO- CCSD(T0) calculations support proposals of the multi-intermediate models for the S1 state in accord with the EPR, other experimental and DFT computational results.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry