Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems.
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DOI: 10.1021/acs.jctc.2c00911
Abstract: The excited-state (ES) geometry optimization and electronic emission (fluorescence and phosphorescence) spectra and the ES vibrational spectra of large systems are great challenges in quantum chemistry. In this work, we develop a generalized energy-based fragmentation… read more here.
Keywords: spectra large; energy; geometry; large systems ... See more keywords