Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules

Volume: 23, Issue: 23, Pages: 12945 - 12949
Published: Jan 1, 2021
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...
Paper Details
Title
Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
Published Date
Jan 1, 2021
Volume
23
Issue
23
Pages
12945 - 12949
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