Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold.
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DOI: 10.1021/acs.jctc.8b00201
Abstract: We present a thorough investigation of the errors in results obtained with the combination of frozen-density embedding theory and the algebraic diagrammatic construction scheme for the polarization propagator of second order (FDE-ADC(2)). The study was… read more here.
Keywords: overlap based; embedding theory; density; density embedding ... See more keywords