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Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
ISSN
1433-7851
Date Issued
2017
Author(s)
DOI
10.1002/anie.201611308
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.
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Name
Angew Chem Int Ed - 2017 - Mata - Benchmarking Quantum Chemical Methods Are We Heading in the Right Direction.pdf
Size
1.25 MB
Checksum (MD5)
27ef440d4df29dc79c0f4e1f4a57af02