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Gieseking, Rebecca L.; Ratner, Mark A.; Schatz, George C.
Northwestern University, Evanston, IL (United States). Funding organisation: USDOE Office of Science - SC, Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division (United States)2016
Northwestern University, Evanston, IL (United States). Funding organisation: USDOE Office of Science - SC, Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division (United States)2016
AbstractAbstract
[en] Accurate and rapid quantum mechanical prediction of solvatochromic shifts, particularly in systems where charge transfer plays a significant role, is important for many aspects of molecular and material design. Although the semiempirical INDO/SCI approach is computationally efficient and performs well for charge-transfer states, the availability of implicit solvent approaches has been limited. As such, we implement the COSMO solvent model with a perturbative state-specific correction to the excited-state energies with the INDO/SCI method. We show that for a series of prototypical π-conjugated molecules, our newly implemented INDO/SCI/COSMO model yields more accurate absorption energies and comparably accurate solvatochromic shifts to those computed using TD-ωB97XD and CIS with COSMO solvation at a substantially lower computational cost.
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OSTIID--1594590; SC0004752; FG02- 10ER16153; Available from https://www.osti.gov/servlets/purl/1594590; DOE Accepted Manuscript full text, or the publishers Best Available Version will be available free of charge after the embargo period
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Journal Article
Journal
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory; ISSN 1089-5639; ; v. 120(49); p. 9878-9885
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