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dc.contributor.authorGarza, Alejandro J.
Wazzan, Nuha A.
Asiri, Abdullah M.
Scuseria, Gustavo E.
dc.date.accessioned 2014-12-10T15:47:11Z
dc.date.available 2014-12-10T15:47:11Z
dc.date.issued 2014
dc.identifier.citation Garza, Alejandro J., Wazzan, Nuha A., Asiri, Abdullah M., et al.. "Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?." The Journal of Physical Chemistry A, (2014) American Chemical Society: http://dx.doi.org/10.1021/jp510062b.
dc.identifier.urihttps://hdl.handle.net/1911/78734
dc.description.abstract The hyperpolarizabilities of five prototypical and four recently synthesized long-range charge-transfer (CT) organic compounds are calculated using short- and middle-range (SR and MR) hybrid functionals. These results are compared with data from MP2 and other DFT methods including GGAs, global hybrids, long-range corrected functionals (LC-DFT), and optimally tuned LC-DFT. Although it is commonly believed that the overestimation of hyperpolarizabilities associated with CT excitations by GGA and global hybrid functionals is the result of their wrong asymptotic exchange potential, and that LC-DFT heals this issue, we show here that SR and MR functionals yield results similar to those from LC-DFT. Hence, the long-range correction per se does not appear to be the key element in the well-known improved description of hyperpolarizabilities by LC-DFT. Rather, we argue that the inclusion of substantial amounts of Hartree-Fock exchange, which reduces the many-electron self-interaction error, is responsible for the relatively good results afforded by range separated hybrids. Additionally, we evaluate the effects of solvent and frequency on hyperpolarizabilities computed by SR and MR hybrids and compare these predictions with other DFT methods and available experimental data.
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 Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?
dc.type Journal article
dc.contributor.funder King Abdulaziz University
dc.citation.journalTitle The Journal of Physical Chemistry A
dc.subject.keywordDFT
range separated hybrids
optimal tuning
self-interaction error
organic materials
nonlinear optics
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1021/jp510062b
dc.identifier.pmid 25489794
dc.identifier.grantID 21-3-1432/HiCi (King Abdulaziz University)
dc.type.publication post-print


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