Improving the silicon interactions of GFN-xTB

This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000 compounds is provided alongside files needed to execute a parameter fitting scheme that improves geometries, nuclear gradients and energies predicted by the GFN-xTB Hamiltonian.

Identifier
Source https://archive.materialscloud.org/record/2021.152
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1032
Provenance
Creator Komissarov, Leonid; Verstraelen, Toon
Publisher Materials Cloud
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; GNU General Public License v3.0 only https://spdx.org/licenses/GPL-3.0-only.html
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering