Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. Issue 23 (4th June 2021)

• Record Type: Journal Article
• Authors: Marsili, Emanuele; Prlj, Antonio; Curchod, Basile F. E.
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 23(2021)
• Page Start: 12945
• Page End: 12949
• Publication Date: 2021-06-04
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp02185k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We highlight a shortcoming of the (SCS)-ADC(2) method when studying the photophysics and photochemistry of carbonyl-containing molecules. Abstract : Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-containing molecules, as ADC(2) appears to suffer from a systematic flaw.