ArticleJournal of chemical theory and computation2025
Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent 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 3 papers.
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Who cites it
3 citing papers in PubMed.
- A novel approach to improving solubility of drugs: chelation-assisted solubility enhancement (CHASE).Journal of enzyme inhibition and medicinal chemistry · 2026Article
- Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.Journal of chemical theory and computation · 2026Article
- Multireference diffusion Monte Carlo reaches 2D materials.Scientific reports · 2025Article
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Authors and funding
4 authors.
Funding
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Abstract
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection method, is often considered minimally affected by basis set biases. Here, we show that this assumption is not always valid. While the relative error introduced by a small basis set in the total FN-DMC energy is minor, it can become significant in binding energy (
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Registered trials
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