Best-Practice DFT Protocols for Basic Molecular Computational Chemistry.

Area of Science:

• Computational chemistry
• Quantum chemistry
• Chemical physics

Background:

• Density functional theory (DFT) is widely used for chemical investigations.
• Routine calculations involve molecular structures, reaction energies, barrier heights, and spectroscopic properties.
• DFT calculations often utilize atomic-orbital basis sets.

Purpose of the Study:

• To provide best-practice guidance on methodological and technical aspects of DFT calculations.
• To aid researchers in selecting appropriate computational protocols for their specific needs.
• To achieve an optimal balance between accuracy, robustness, and efficiency in DFT analyses.

Main Methods:

• Development of a step-by-step decision tree for choosing computational protocols.
• Creation of a recommendation matrix for selecting DFT functionals and basis sets.
• Illustrative examples demonstrating the application of recommended protocols.

Main Results:

• A structured approach to selecting DFT computational protocols.
• Guidance on functional and basis set selection tailored to specific tasks.
• Demonstration of how methodological choices impact calculation outcomes.

Conclusions:

• The provided guidance facilitates more accurate and efficient DFT calculations.
• Researchers can optimize their computational strategies for chemical investigations.
• Best practices ensure reliable modeling of experimental properties.