Capturing Correlation Effects on Photoionization Dynamics.
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DOI: 10.1021/acs.jctc.1c00303
Abstract: A highly correlated combination of the equation-of-motion coupled cluster (EOM-CC) Dyson orbital and the multicentric B-spline time-dependent density functional theory (TDDFT)-based approach is proposed and implemented within the single-channel approximation to describe molecular photoionization processes.… read more here.
Keywords: photoionization dynamics; photoionization; capturing correlation; effects photoionization ... See more keywords