dorsal/arxiv
View SchemaThe Role of the Basis Set: Assessing Density Functional Theory
| Authors | A. Daniel Boese, Jan M. L. Martin, Nicholas C. Handy |
|---|---|
| Categories | |
| ArXiv ID | physics/0305060 |
| URL | https://arxiv.org/abs/physics/0305060 |
| DOI | 10.1063/1.1589004 |
| Journal | Journal of Chemical Physics 119, 3005-3014 (2003) |
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 generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.
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"abstract": "When developing and assessing density functional theory methods, a finite\nbasis set is usually employed. In most cases, however, the issue of basis set\ndependency is neglected. Here, we assess several basis sets and functionals. In\naddition, the dependency of the semiempirical fits to a given basis set for a\ngeneralised gradient approximation and a hybrid functional is investigated. The\nresulting functionals are then tested for other basis sets, evaluating their\nerrors and transferability.",
"arxiv_id": "physics/0305060",
"authors": [
"A. Daniel Boese",
"Jan M. L. Martin",
"Nicholas C. Handy"
],
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"physics.chem-ph",
"physics.atom-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.1589004",
"journal_ref": "Journal of Chemical Physics 119, 3005-3014 (2003)",
"title": "The Role of the Basis Set: Assessing Density Functional Theory",
"url": "https://arxiv.org/abs/physics/0305060"
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