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- W2963309365 endingPage "7557" @default.
- W2963309365 startingPage "7541" @default.
- W2963309365 abstract "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." @default.
- W2963309365 created "2019-07-30" @default.
- W2963309365 creator A5024093329 @default.
- W2963309365 creator A5032175551 @default.
- W2963309365 creator A5040051814 @default.
- W2963309365 date "2015-04-17" @default.
- W2963309365 modified "2023-10-18" @default.
- W2963309365 title "Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions" @default.
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