ArticleJournal of chemical theory and computation2025
Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution.
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.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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
1 citing paper in PubMed.
- Toward an Affordable Density-Based Measure for the Quality of a Coupled Cluster Calculation.The journal of physical chemistry. A · 2026Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A new approach is proposed to assess the reliability of the truncated wave function methods by estimating the deviation from the full configuration interaction (FCI) wave function. While typical multireference diagnostics compare some derived property of the solution with the ideal picture of a single determinant, we try to answer a more practical question: how far is the solution from the exact one. Using the density matrix renormalization group (DMRG) method to provide an approximate FCI solution for the self-consistently determined relevant active space, we compare the low-level CI expansions and one-body reduced density matrixes to determine the distance of the two solutions (
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Registered trials
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