ArticleJournal of chemical theory and computation2025
FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Analyzing Many-Body Charge Transfer Effects With the Fragment Molecular Orbital Method.Journal of computational chemistry · 2025Article
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4 authors.
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Abstract
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals. Each fragment is then solved with a multireference method, self-consistently embedded in the mean field from other fragments. Finally, interfragment correlations are reintroduced through multireference perturbation theory. Our framework provides an exhaustive classification of interfragment interaction terms, offering a tool to analyze the relative importance of various processes such as dispersion, charge transfer, and spin exchange. We benchmark FragPT2 on challenging test systems, including N
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