Angewandte Chemie International Edition· 2022Q1
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
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- 2022year
Short summary
This work provides a step-by-step decision tree and a recommendation matrix to guide the selection of density functional theory (DFT) protocols for molecular calculations, balancing accuracy, robustness, and efficiency.
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Key points
- A step-by-step decision tree helps select DFT protocols to closely model experimental conditions.
- A recommendation matrix guides the choice of functional and basis set for specific computational tasks.
- The guidance focuses on balancing accuracy, robustness, and efficiency, often using multi-level approaches.
- Representative examples are provided to illustrate the recommended protocols and the impact of methodological choices.
AI-generated from the title and abstract; the full text is not read.
Abstract
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.
The authors' abstract, as published at the source. Angewandte Chemie International Edition, 2022 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry