The DOI matches its Crossref record; 192 of the 192 references it cites were found in a registry or an index.
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Open accessAbstract
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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Cited by
CREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
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Metadata
- Authors
- Bursch, M., Mewes, J., Hansen, A., & Grimme, S.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2022-09-14
- Volume
- 61
- Issue
- 42
- Pages
- e202205735-e202205735
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W4295779282
- Cited by
- 890
- References
- 192
- FWCI
- 69.53
- Type
- journal article
- Language
- en
- Open access
- hybrid
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