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Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks
Author(s) -
Savin Andreas,
Pernot Pascal
Publication year - 2020
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202000109
Subject(s) - benchmark (surveying) , complement (music) , publication , computer science , multitude , order (exchange) , measure (data warehouse) , experimental data , algorithm , data mining , chemistry , mathematics , statistics , biochemistry , philosophy , geodesy , epistemology , finance , complementation , advertising , economics , business , gene , phenotype , geography
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 bandgaps 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 appropriate method. We also appeal to those who measure data capable of being used as a reference, to publish error estimates. We show how the latter can affect the judgment of approximations used in computational chemistry.