Toward an Accurate Ab Initio Description of Low-Lying Singlet Excited States of Polyenes
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Title
Toward an Accurate Ab Initio Description of Low-Lying Singlet Excited States of Polyenes
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 17, Issue 7, Pages 4301-4315
Publisher
American Chemical Society (ACS)
Online
2021-06-15
DOI
10.1021/acs.jctc.0c01293
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- (2020) Alberto Baiardi et al. JOURNAL OF CHEMICAL PHYSICS
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- The Ag+ state falls below 3Ag- at carotenoid-relevant conjugation lengths
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