These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
fromage.pdf (29.32 MB)

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

submitted on 09.09.2019, 16:19 and posted on 10.09.2019, 16:00 by Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo Otero

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 characterisation and a variety of ONIOM schemes. Each is illustrated by examples of diverse organic molecules in condensed phase settings. The program is available at


Email Address of Submitting Author


Queen Mary University of London


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict


Read the published paper

in Journal of Computational Chemistry