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

Published in: Angewandte Chemie (International ed. in English) (2017)

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.

Keyphrases

molecular dynamics
monte carlo
density functional theory
electronic health record
energy transfer
big data
machine learning
artificial intelligence
quantum dots