Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

🤖 Plain-English Summary

Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. A particular focus is on achieving an optimal balance between accuracy, robustness, and efficiency through multi-level approaches.

🔑 Key Findings

• 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.

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