The role of the basis set: Assessing density functional theory

2003/05/14 by A. Daniel Boese, Jan M. L. Martin, Nicholas C. Handy · 1 citation
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Enzyme Structure and Function #Machine Learning in Materials Science #Protein Structure and Dynamics #physics.atom-ph #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1063/1.1589004

published as Journal of Chemical Physics 119, 3005-3014 (2003) · Journal of Chemical Physics, in press (305330JCP). [RevTeX 4 format]

arxiv created 2003/05/14 · openalex publication_date 2003/07/24 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalized gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.

Citations

• Generalized Gradient Approximation Made Simple
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Density-functional thermochemistry. III. The role of exact exchange
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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