Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Area of Science:

• Quantum chemistry
• Computational chemistry

Background:

• Establishing reliable benchmarks for quantum chemical methods is essential for accurate theoretical predictions.
• Current discrepancies exist between theoretical results and experimental data, hindering progress.

Purpose of the Study:

• To advocate for closer collaboration between theoreticians and experimentalists.
• To emphasize the importance of experimental benchmark data for validating computational methods.
• To propose guidelines for improving both experimental and computational practices.

Main Methods:

• Reviewing current practices in quantum chemical method development and validation.
• Analyzing the need for standardized benchmark datasets.
• Developing recommendations for interdisciplinary collaboration.

Main Results:

• Reliable rankings and benchmarks for quantum chemical methods require joint efforts.
• Comparison with carefully designed experimental benchmark data is a priority.
• Proposed guidelines aim to enhance the synergy between experimental and computational research.

Conclusions:

• Enhanced collaboration is key to advancing quantum chemistry.
• Experimental validation is critical for the reliability of computational models.
• Implementing proposed guidelines will lead to more robust and accurate quantum chemical predictions.