Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

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.

• Publication year

  2017

• Venue

  Angewandte Chemie

• Publication date

  2017-04-28

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1002/anie.201611308PMID 28452424PMCID 5582598
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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