ArticleThe journal of physical chemistry. A2024
Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling.Journal of chemical theory and computation · 2026Article
- COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics.The journal of physical chemistry. A · 2025Article
- Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters.Journal of chemical theory and computation · 2025Article
- Simplified Multireference Coupled-Cluster Methods: Hybrid Approaches With Averaged Coupled Pair Theories.Journal of computational chemistry · 2025Article
- A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.Journal of computational chemistry · 2025Article
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Authors and funding
13 authors.
Funding
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Abstract
The diradical benzyne isomers are excellent prototypes for evaluating the ability of an electronic structure method to describe static and dynamic correlation. The benzyne isomers are also interesting molecules with which to study the fundamentals of through-space and through-bond diradical coupling that is important in so many electronic device applications. In the current study, we utilize the multireference methods MC-SCF, MR-CISD, MR-CISD+Q, and MR-AQCC with an (8,8) complete active space that includes the σ, σ*, π and π* orbitals, to characterize the electronic structure of
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Registered trials
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