ArticleJournal of chemical theory and computation2025
Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters.
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 3 papers.
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3 citing papers in PubMed.
- Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells.The journal of physical chemistry. A · 2026Article
- Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD.Journal of chemical theory and computation · 2026Article
- Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.Journal of chemical theory and computation · 2025Article
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4 authors.
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Abstract
Novel, robust, computationally efficient, and reliable theoretical methods are indispensable for the large-scale modeling of desired molecular properties. One such example is the orbital optimized pair coupled-cluster doubles (oo-pCCD) ansatz and its various CC extensions, which range from closed-shell ground- and excited-state models to open-shell variants. Specifically, the ionization-potential equation-of-motion frozen-pair (IP-EOM-fp)CC methods proved to be competitive with standard CC-type methods for modeling the ionization potentials of organic electronics. In this work, we extend the existing IP-EOM-pCCD-based methods to their double ionization potential (DIP) variants, resulting in various DIP-EOM-fpCC models, including up to double excitations. These methods open the way to reach open-shell singlet, triplet, and quintet states using various pCCD reference functions. Their accuracy is tested for the singlet-triplet gaps of the ortho-, meta-, and para-benzynes. Then, the most accurate models are applied to study the effects of boron and nitrogen doping on designing prototypical naphthalene-based donors and acceptors. Our results demonstrate consistent and reliable outcomes with standard methods and available experimental data. Most importantly, fpCC-type methods show slightly better performance than DIP-EOM-CCSD for strongly-correlated cases and similar performance for systems dominated by dynamical correlation when determining singlet-triplet gaps.
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