Improving the silicon interactions of GFN-xTB

DOI

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
DOI https://doi.org/10.24435/materialscloud:14-4m
Related Identifier https://doi.org/10.1021/acs.jcim.1c01170
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:w8-cg
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1032
Provenance
Creator Komissarov, Leonid; Verstraelen, Toon
Publisher Materials Cloud
Contributor Komissarov, Leonid; Verstraelen, Toon
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; GNU General Public License v3.0 only; https://www.gnu.org/licenses/gpl-3.0-standalone.html
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering