Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
2017 | journal article. A publication of Göttingen
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Documents & Media
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
