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- W2770312306 abstract "We present a new implementation of the template localization for the fully automated and parallizable incremental method, which excludes failures of this important step within the domain-specific basis set approach and thus ensures a higher reliability of the scheme, preserving its very high accuracy. Furthermore, we combine our method with an efficient focal-point ansatz to reach the complete basis set limit and carefully assess this approach for the first time with regard to reaction energies. For a test set of 51 reactions the incremental focal-point method with a basis set of moderate size provides a very high accuracy with respect to the complete basis set limit. That way, we are finally able to apply the scheme as a benchmark method (e.g., for density functionals) in the context of a relevant chemical topic, the intramolecular decomposition of tris-perfluoro-tert-butoxyalane (43 heavy atoms, 352 electrons)." @default.
- W2770312306 created "2017-12-04" @default.
- W2770312306 creator A5031524123 @default.
- W2770312306 creator A5035919046 @default.
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- W2770312306 creator A5081788489 @default.
- W2770312306 date "2018-01-23" @default.
- W2770312306 modified "2023-09-24" @default.
- W2770312306 title "More Stable Template Localization for an Incremental Focal-Point Approach—Implementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane" @default.
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