Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database

Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b dataset of small molecules and for 52 molecules from a showcase dataset.

Identifier
Source https://archive.materialscloud.org/record/2019.0002/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:83
Provenance
Creator Yang, Yang; Lao, Ka Un; Wilkins, David M.; Grisafi, Andrea; Ceriotti, Michele; DiStasio Jr., Robert A.
Publisher Materials Cloud
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering