Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
2017 | journal article. A publication with affiliation to the University of Göttingen.
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Cite this publication
Mata, Ricardo A., and Martin A. Suhm. "Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?." Angewandte Chemie. International Edition 56, no. 37 (2017): 11011-11018. https://doi.org/10.1002/anie.201611308.
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Details
- Authors
- Mata, Ricardo A. ; Suhm, Martin A.
- Abstract
- Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are proposed.
- Issue Date
- 2017
- Journal
- Angewandte Chemie. International Edition
- Organization
- Institut für Physikalische Chemie
- ISSN
- 1433-7851
- eISSN
- 1521-3773
- Language
- English
