DOI: 10.1063/1.1589004. The role of the basis set: Assessing density functional theory

The role of the basis set: Assessing density functional theory

10.1063/1.1589004

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Boese, A. D., Martin, J. M. L., & Handy, N. C. (2003). The role of the basis set: Assessing density functional theory. The Journal of Chemical Physics, 119(6), 3005â3014.

Authors 3

A. Daniel Boese (first)
Jan M. L. Martin (additional)
Nicholas C. Handy (additional)

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Dates

Type	When
Created	22 years, 1 month ago (July 24, 2003, 6:30 p.m.)
Deposited	1 year, 7 months ago (Feb. 5, 2024, 6:10 p.m.)
Indexed	1 week ago (Aug. 29, 2025, 6:33 a.m.)
Issued	22 years ago (Aug. 8, 2003)
Published	22 years ago (Aug. 8, 2003)
Published Print	22 years ago (Aug. 8, 2003)

Funders 0

None

BibTeX

@article{Boese_2003, title={The role of the basis set: Assessing density functional theory}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1589004}, DOI={10.1063/1.1589004}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Boese, A. Daniel and Martin, Jan M. L. and Handy, Nicholas C.}, year={2003}, month=aug, pages={3005–3014} }

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