Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT.
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DOI: 10.1021/acs.jctc.2c00302
Abstract: Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the (known) incomplete electronic description. To… read more here.
Keywords: small medium; quadratic response; medium sized; state absorption ... See more keywords