ArticleJournal of chemical theory and computation2025
Slimmer Geminals For Accurate F12 Electronic Structure Models.
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 2 papers.
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2 citing papers in PubMed.
- Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets.Journal of chemical theory and computation · 2025Article
- Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods.Journal of chemical theory and computation · 2025Article
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Authors and funding
4 authors.
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Abstract
The Slater-type F12 geminal length scales originally tuned for the second-order Mo̷ller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal fixed-coefficient spin-adapted) F12 ansatz. The new geminal parameters reported herein reduce the basis set incompleteness errors (BSIEs) of absolute coupled-cluster singles and doubles F12 correlation energies by a significant─and increase with the cardinal number of the basis─margin. The effect of geminal reoptimization is especially pronounced for the cc-pV
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