More Stable Template Localization for an Incremental Focal-Point ApproachImplementation and Application to the Intramolecular Decomposition of Tris-perfluoro-tert-butoxyalane

• Published in: Journal of chemical theory and computation Vol. 14; no. 2; pp. 557 - 571
• Main Authors: Fiedler, Benjamin, Himmel, Daniel, Krossing, Ingo, Friedrich, Joachim
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 13.02.2018
• Subjects: Decomposition; Functionals; Localization

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...