Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions.

ABSTRACT: Understanding excited-state processes is essential for designing new functional organic materials. Modeling excited states in organic crystals is challenging due to the need to balance localized and delocalized processes and the competition between intramolecular and intermolecular interactions. Cluster models have proven highly effective for describing weakly interacting organic crystals; however, nonperiodic calculations on periodic systems must account for mechanical and electrostatic coupling to the crystal lattice, particularly in cases of extended coordination where covalent bonds are severed, such as in organic polymers and metal-organic frameworks (MOFs). Point charge embedding is a low-cost method for incorporating long-range electrostatics, enabling the consideration of long-rang

SUBMITTER: Ingham M 

PROVIDER: S-EPMC12355689 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature