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“Slim”Benchmark Sets for Faster MethodDevelopment

Published in Figshare • Jun 16, 2025
NobleIDNI8P11W81R98S22
Authors:
Tim Gould (1322793)
,
Stefan Vuckovic (2811898)

Abstract

The construction of large benchmark sets has accelerated advancement of quantum chemistry methods, especially in density functional theory and lower-cost methods. However, these large benchmark sets can be unsuitable for cutting-edge method development, because research codes developed for fundament...

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