fromage

fromage provides a Python framework for analyzing photoexcitations and excited states in molecular aggregates.

Key Features:

• Geometry Manipulation: Transitions between periodic models and finite models to represent infinite systems or specific clusters for aggregate geometry analysis.
• Exciton Analysis: Tools to characterize excitons (quasiparticles) and analyze propagation of electronic excitations across multiple molecules.
• ONIOM Calculations: Implements ONIOM (Our own N-layered Integrated molecular Orbital and molecular Mechanics) hybrid quantum mechanics/molecular mechanics schemes for multiscale calculations on large aggregates.

Scientific Applications:

• Intermolecular Interactions: Analysis of how individual monomers interact within an aggregate to influence excited-state properties.
• Environmental Effects: Evaluation of the influence of surrounding environments on the excited states of molecular aggregates.
• 3D Arrangements and Crystal Packing: Investigation of how three-dimensional arrangements and crystal packing affect electronic excitations in molecular aggregates.

Methodology:

Computational methods explicitly include conversion between periodic and finite models, exciton characterization analyses, and ONIOM QM/MM schemes implemented within a Python framework.