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dc.contributor.authorGarza, Alejandro J.
Osman, Osman I.
Asiri, Abdullah M.
Scuseria, Gustavo E.
dc.date.accessioned 2014-10-07T23:23:51Z
dc.date.available 2014-10-07T23:23:51Z
dc.date.issued 2014
dc.identifier.citation Garza, Alejandro J., Osman, Osman I., Asiri, Abdullah M., et al.. "Can Gap Tuning Schemes of Long-Range Corrected Hybrid Functionals Improve the Description of Hyperpolarizabilities?." The Journal of Physical Chemistry B, (2014) American Chemical Society: http://dx.doi.org/10.1021/jp507226v.
dc.identifier.urihttps://hdl.handle.net/1911/77439
dc.description.abstract Long-range corrected hybrid density functionals (LC-DFT), with range separation parameters optimally tuned to obey Koopmans' theorem, are used to calculate the first-order hyperpolarizabilities of prototypical charge-transfer compounds p-nitroaniline (PNA) and dimethylamino nitrostilbene (DANS) in the gas phase and various solvents. It is shown that LC-DFT methods with default range separation parameters tend to underestimate hyperpolarizabilities (most notably in solution) and that the tuning scheme can sharply improve results, especially in the cases when the standard LC-DFT errors are largest. Nonetheless, we also identify pathological cases (two pyrrole derivatives) for which LC-DFT underestimates the hyperpolarizabilities, regardless of tuning. It is noted that such pathological cases do not follow the usual inverse relation between the hyperpolarizability and amount of exact exchange, and thus this behavior may serve as a diagnostic tool for the adequacy of LC-DFT.
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
dc.title Can Gap Tuning Schemes of Long-Range Corrected Hybrid Functionals Improve the Description of Hyperpolarizabilities?
dc.type Journal article
dc.contributor.funder King Abdulaziz University
dc.citation.journalTitle The Journal of Physical Chemistry B
dc.subject.keywordDFT
optimal tuning
organic materials
NLO
charge transfer
PCM
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1021/jp507226v
dc.identifier.pmid 25178434
dc.identifier.grantID 21-3-1432/HiCi (King Abdulaziz University)
dc.type.publication post-print


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