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공공누리This item is licensed Korea Open Government License

Title
Energy refnement and analysis of structures in the QM9 database via a highly accurate quantum chemical method
Author(s)
김형준최성환박지영
Publisher
Nature Publishing Group
Publication Year
2019-07-03
Abstract
A wide variety of data-driven approaches have been introduced in the field of quantum chemistry. To extend the applicable range and improve the prediction power of those approaches, highly accurate quantum chemical benchmarks that cover extremely large chemical spaces are required. Here, we report ~134 k quantum chemical calculations performed with G4MP2, the fourth generation of the G-n series in which second-order perturbation theory is employed. A single composite method calculation executes several low-level calculations to reproduce the results of high-level ab initio calculations with the aim of saving computational costs. Therefore, our database reports the results of the various methods (e.g., density functional theory, Hartree-Fock, Møller–Plesset perturbation theory, and coupled-cluster theory). Additionally, we examined the structure information of both the QM9 and the revised databases via chemical graph analysis. Our database can be applied to refine and improve the quality of data-driven quantum chemical prediction. Furthermore, we reported the raw outputs of all calculations performed in this work for other potential applications.
Keyword
Computational chemistry; Density functional theory; Quantum chemistry; High Throughput Computing; 양자화학; 고처리연산
Journal Title
Scientific data;
ISSN
2052-4463
DOI
10.1038/s41597-019-0121-7
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/16341
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