ArticleJournal of chemical theory and computation2025
Automatic Generation of Even-Tempered Auxiliary Basis Sets with Shared Exponents for Density Fitting.
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 5 papers.
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Who cites it
5 citing papers in PubMed.
- Double Asymptotic Expansion of Three-Center Electron Repulsion Integrals 2nd Derivatives.Journal of chemical theory and computation · 2026Article
- Reduced Serially Improved GTOs for Molecular Applications from H to Ar: Efficient Diffuse Functions in Augmented Basis Sets.The journal of physical chemistry. A · 2025Article
- Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets.Journal of chemical theory and computation · 2025Article
- Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional Theory.Journal of computational chemistry · 2025Article
- Automatic Generation of Density-Fitting Auxiliary Basis Sets for All-Electron Dirac-Kohn-Sham Calculations.The journal of physical chemistry. A · 2025Article
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Authors and funding
4 authors.
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Abstract
A new algorithm for the automatic generation of auxiliary basis sets for the variational density fitting (DF) of two-electron Coulomb repulsion and Fock exchange energies is presented. It generates even-tempered primitive Hermite Gaussian auxiliary basis sets with shared exponents according to the underlying orbital basis set. To this end, the auxiliary basis sets, denoted GEN-X2, GEN-X3 and GEN-X4, span the product space of the primary orbital basis set for each element. The accuracy of the GEN-X
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