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Newly developed coupled-cluster (CC) methods enable simulations of ionizationpotentials and spectral functions of molecular systems in a wide range ofenergy scales ranging from core-binding to valence. This paper discussesresults obtained with the real-time equation-of-motion CC cumulant approach(RT-EOM-CC), and CC Green's function (CCGF) approaches in applications to thewater and water dimer molecules. We compare the ionization potentials obtainedwith these methods for the valence region with the results obtained with theCCSD(T) formulation as a difference of energies for N and N-1 electron systems.All methods show good agreement with each other. They also agree well withexperiment, with errors usually below 0.1 eV for the ionization potentials. Wealso analyze unique features of the spectral functions, associated with theposition of satellite peaks, obtained with the RT-EOM-CC and CCGF methodsemploying single and double excitations, as a function of the monomer OH bondlength and the proton transfer coordinate in the dimer. Finally, we analyze theimpact of the basis set effects on the quality of calculated ionizationpotentials and find that the basis set effects are less pronounced for theaugmented-type sets.

Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer