Author

V. Lee

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Preprint Sep 2026

Can Autonomous LLM Agents Execute Multireference Quantum Chemistry Calculations?

It is demonstrated that contemporary LLM agents can autonomously execute and reproduce complex multireference quantum-chemical workflows, while highlighting the importance of structured reasoning frameworks for achieving reliable high-throughput and high-fidelity electronic-structure calculations.

V. Lee, J. Rondinelli · 1 citation