ArticleThe journal of physical chemistry letters2023
Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- How Dispersion Interactions at the Excited State Can Tune Photochromism of Embedded Chromophores.Journal of the American Chemical Society · 2026Article
- First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems.Journal of chemical theory and computation · 2025Article
- ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions.Journal of molecular modeling · 2024Article
- Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (SThe journal of physical chemistry. A · 2024Article
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Authors and funding
5 authors.
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Abstract
Accurate and efficient prediction of dispersion interactions in excited-state complexes poses a challenge due to the complex nature of electron correlation effects that need to be simultaneously considered. We propose an algorithm for computing the dispersion energy in nondegenerate ground- or excited-state complexes with arbitrary spin. The algorithm scales with the fifth power of the system size due to employing Cholesky decomposition of Coulomb integrals and a recently developed recursive formula for density response functions of the monomers. As a numerical illustration, we apply the new algorithm in the framework of multiconfigurational symmetry adapted perturbation theory, SAPT(MC), to study interactions in dimers with localized excitons. The SAPT(MC) analysis reveals that the dispersion energy may be the main force stabilizing excited-state dimers.
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