Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 24, Pages 7541-7557Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp511275e
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Funding
- National Science Foundation [CBET-1438493]
- Directorate For Engineering [1438493] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys [1438493] Funding Source: National Science Foundation
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We have carried out a thorough benchmark of the frozen density-embedding (FDE) method for calculating hole transfer couplings. We have considered 10 exchange correlation functionals, 3 nonadditive kinetic energy functionals, and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE and PW91 functionals coupled with the PW91k nonadditive kinetic energy functional and a TZP basis set constitute the most stable and accurate levels of theory for hole transfer coupling calculations. The FDE-ET method is found to be an excellent tool for computing diabatic couplings for hole transfer reactions.
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