Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks

  title={Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks},
  author={Andreas Savin and Pascal Pernot},
  journal={Zeitschrift f{\"u}r anorganische und allgemeine Chemie},
  • A. Savin, P. Pernot
  • Published 1 April 2020
  • Computer Science
  • Zeitschrift für anorganische und allgemeine Chemie
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on numbers such as mean absolute errors. We argue, using as an example band gaps calculated with density functional approximations, that a more careful study of the benchmark data is needed, stressing that the user's requirements play a role in the choice of an… 

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