Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of qualified experts due to methodological complexity, software heterogeneity, and the need for informed interpretation of results. To bridge the accessibility gap for these tools and expand their reach to chemists with broader backgrounds, we introduce El Agente Quntur, a hierarchical, multi-agent AI system designed to operate not merely as an automation tool but as a research collaborator for computational quantum chemistry. Quntur was designed following three main strategies: i) elimination of hard-coded procedural policies in favour of reasoning-driven decisions, ii) construction of general and composable actions that facilitate generalization and efficiency, and iii) implementation of guided deep research to integrate abstract quantum-chemical reasoning across subdisciplines and a detailed understanding of the software's internal logic and syntax. Although instantiated in ORCA, these design principles are applicable to research agents more generally and easily expandable to additional quantum chemistry packages and beyond. Quntur supports the full range of calculations available in ORCA 6.0 and reasons over software documentation and scientific literature to plan, execute, adapt, and analyze in silico chemistry experiments following best practices. We discuss the advances and current bottlenecks in agentic systems operating at the research level in computational chemistry, and outline a roadmap toward a fully autonomous end-to-end computational chemistry research agent.

翻译：量子化学是化学、材料科学、计算生物学等领域的基础性支撑工具。尽管其功能强大，但由于方法复杂性、软件异构性以及对结果进行专业解读的需求，量子化学模拟的实际应用仍局限于合格专家手中。为弥合这些工具的可及性鸿沟，并将其推广至具有更广泛背景的化学研究者，我们推出了El Agente Quntur——一个分层式多智能体人工智能系统。该系统不仅被设计为自动化工具，更旨在成为计算量子化学领域的研究协作伙伴。Quntur的设计遵循三大核心策略：i) 摒弃硬编码的程序策略，转向基于推理的决策机制；ii) 构建通用且可组合的操作单元，以提升泛化能力与执行效率；iii) 实施引导式深度研究，整合跨子领域的抽象量子化学推理与对软件内部逻辑及语法的精细理解。虽然当前实例基于ORCA平台实现，但这些设计原则具有普适性，可轻松扩展至其他量子化学软件包乃至更广泛的研究场景。Quntur全面支持ORCA 6.0的所有计算功能，并能基于软件文档与科学文献进行推理，遵循最佳实践完成计算化学实验的规划、执行、调整与分析。本文探讨了在计算化学研究层面运行的智能体系统的最新进展与现存瓶颈，并勾勒了实现端到端全自主计算化学研究智能体的发展路线图。