More Stable Template Localization for an Incremental Focal-Point ApproachImplementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane
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 accurac...
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| Published in | Journal of chemical theory and computation Vol. 14; no. 2; pp. 557 - 571 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
13.02.2018
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| Online Access | Get full text |
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| 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). |
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| AbstractList | 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). |
| Author | Krossing, Ingo Himmel, Daniel Friedrich, Joachim Fiedler, Benjamin |
| AuthorAffiliation | Institut für Chemie Albert-Ludwigs-Universität Freiburg Institut für Anorganische und Analytische Chemie Technische Universität Chemnitz |
| AuthorAffiliation_xml | – name: Albert-Ludwigs-Universität Freiburg – name: Institut für Chemie – name: Institut für Anorganische und Analytische Chemie – name: Technische Universität Chemnitz |
| Author_xml | – sequence: 1 givenname: Benjamin orcidid: 0000-0003-3547-0283 surname: Fiedler fullname: Fiedler, Benjamin organization: Technische Universität Chemnitz – sequence: 2 givenname: Daniel surname: Himmel fullname: Himmel, Daniel organization: Albert-Ludwigs-Universität Freiburg – sequence: 3 givenname: Ingo surname: Krossing fullname: Krossing, Ingo organization: Albert-Ludwigs-Universität Freiburg – sequence: 4 givenname: Joachim surname: Friedrich fullname: Friedrich, Joachim email: joachim.friedrich@chemie.tu-chemnitz.de organization: Technische Universität Chemnitz |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/29186657$$D View this record in MEDLINE/PubMed |
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| Snippet | We present a new implementation of the template localization for the fully automated and parallizable incremental method, which excludes failures of this... |
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| SubjectTerms | Decomposition Functionals Localization |
| Title | More Stable Template Localization for an Incremental Focal-Point ApproachImplementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane |
| URI | http://dx.doi.org/10.1021/acs.jctc.7b00707 https://www.ncbi.nlm.nih.gov/pubmed/29186657 https://www.proquest.com/docview/2043745921 https://search.proquest.com/docview/1970639247 |
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