The study of photoexcitations in molecular aggregates faces the twofold problem of the increased computational cost associated with excited states and the complexity of the interactions among the constituent monomers. A mechanistic investigation of these processes requires the analysis of the intermolecular interactions, the effect of the environment, and 3D arrangements or crystal packing on the excited states. A considerable number of techniques have been tailored to navigate these obstacles; however, they are usually restricted to in‐house codes and thus require a disproportionate effort to adopt by researchers approaching the field. Herein, we present the FRamewOrk for Molecular AGgregate Excitations (fromage), which implements a collection of such techniques in a Python library complemented with ready‐to‐use scripts. The program structure is presented and the principal features available to the user are described: geometrical analysis, exciton characterization, and a variety of ONIOM schemes. Each is illustrated by examples of diverse organic molecules in condensed phase settings. The program is available at https://github.com/Crespo-Otero-group/fromage.

中文翻译：

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fromage : 在聚合尺度上研究分子晶体激发态的库

分子聚集体中光激发的研究面临着与激发态相关的计算成本增加和组成单体之间相互作用的复杂性的双重问题。对这些过程的机理研究需要分析分子间相互作用、环境影响以及激发态的 3D 排列或晶体堆积。大量的技术已经被定制来克服这些障碍；然而，它们通常仅限于内部代码，因此需要接近该领域的研究人员付出不成比例的努力。在此，我们展示了用于分子聚合激发（fromage）的 FRamewOrk，它在 Python 库中实现了此类技术的集合，并辅以现成的脚本。介绍了程序结构并描述了用户可用的主要功能：几何分析、激子表征和各种 ONIOM 方案。每个都通过凝聚相设置中的不同有机分子的例子来说明。该程序可在 https://github.com/Crespo-Otero-group/fromage 获得。