DOI: 10.1063/1.1824880. The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work

The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work

10.1063/1.1824880

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We consider the extrapolation of the one-electron basis to the basis set limit in the context of coupled cluster calculations. We produce extrapolation coefficients that produce much more accurate results than previous extrapolation forms. These are determined by fitting to accurate benchmark results. For coupled cluster singles doubles energies, we take our benchmark results from the work of Klopper that explicitly includes the interelectronic distance. For the perturbative triples energies, our benchmark results are obtained from large even-tempered basis set calculations.

Bibliography

Schwenke, D. W. (2004). The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work. The Journal of Chemical Physics, 122(1).

Authors 1

David W. Schwenke (first)

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 15, 2005, 10:50 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 9:48 a.m.)
Indexed	4 weeks ago (July 30, 2025, 10:49 a.m.)
Issued	20 years, 8 months ago (Dec. 14, 2004)
Published	20 years, 8 months ago (Dec. 14, 2004)
Published Online	20 years, 8 months ago (Dec. 14, 2004)
Published Print	20 years, 7 months ago (Jan. 1, 2005)

Funders 0

None

BibTeX

@article{Schwenke_2004, title={The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1824880}, DOI={10.1063/1.1824880}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schwenke, David W.}, year={2004}, month=dec }

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