Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 61, Issue 42, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202205735
Keywords
Computational Chemistry; Density Functional Calculations
Categories
Funding
- German Science Foundation (DFG) [SPP 2363]
- Max Planck Society
- Projekt DEAL
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This work provides best-practice guidance on various methodological and technical aspects of DFT calculations, including how to choose computational protocols, functionals, basis sets, and achieve an optimal balance between accuracy, robustness, and efficiency through multi-level approaches.
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share of these quantum-chemical calculations applies density functional theory (DFT) evaluated in atomic-orbital basis sets. This work provides best-practice guidance on the numerous methodological and technical aspects of DFT calculations in three parts: Firstly, we set the stage and introduce a step-by-step decision tree to choose a computational protocol that models the experiment as closely as possible. Secondly, we present a recommendation matrix to guide the choice of functional and basis set depending on the task at hand. A particular focus is on achieving an optimal balance between accuracy, robustness, and efficiency through multi-level approaches. Finally, we discuss selected representative examples to illustrate the recommended protocols and the effect of methodological choices.
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