ArticleThe journal of physical chemistry. A2025
Expectation Value-pCCD-Based Methods for Single-Electron Properties.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
2 citing papers in PubMed.
- 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
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Expectation-value-coupled cluster theory (XCC) offers a simple avenue for molecular property evaluation. However, its potential has not been fully explored for the new computationally inexpensive CC models, such as pair-coupled cluster doubles (pCCD) and post-pCCD extensions. To that end, we implemented and explored one-electron reduced density matrices in the explicitly connected commutator expansion of the expectation value framework [
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.