The photoelectron spectrum of a bio-inspired model supramolecule that consists of a truncated chlorophyll, imidazole, and benzoquninone is explored with the equation of motion coupled cluster method (EOM-CCSD). The motivation for this study is to highlight the capabilities of the massively parallel implementations of closed-and open-shell CC methods in ACES III and to augment recently published results with the approximate resolution of identity CC singles and doubles (RI-CC2) method. Furthermore, we have also obtained the structure of the supramolecule at the second-order many body perturbation theory (MBPT(2)) level with two different basis sets and compared our structure with previous density functional theory (DFT) results.
- Artificial photosynthesis
- Bio-inspired models
- Equation of motion coupled cluster method
- Hydrogen fuel