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physics.chem-ph2023
Computing decay widths of autoionizing Rydberg states with complex-variable coupled cluster theory
Joel Creutzberg, Wojciech Skomorowski, Thomas-C. Jagau
We compute autoionization widths of various Rydberg states of neon and dinitrogen by equation-of-motion coupled-cluster theory combined with complex scaling and complex basis funct…
physics.chem-ph2023★ 4 cited
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Joel Creutzberg, Erik Donovan Hedegård
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzber…