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HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. (2021)

First Author: Ziogos OG
Attributed to:  HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1063/5.0076010

PubMed Identifier: 34937363

Publication URI: http://europepmc.org/abstract/MED/34937363

Type: Journal Article/Review

Volume: 155

Parent Publication: The Journal of chemical physics

Issue: 23

ISSN: 0021-9606