DOI: 10.1063/1.476673. 6-31G* basis set for atoms K through Zn

10.1063/1.476673

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements K through Zn. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. They use six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s and 5p for atoms K and Ca, and 4s, 4p, and 3d for atoms Sc through Zn. A 6-31G* set is formed by adding a single set of Gaussian polarization functions to the 6-31G set. They are Cartesian d-functions for atoms K and Ca, and Cartesian f-functions for atoms Sc through Zn. Comparison with experimental data shows relatively good agreement with bond lengths and angles for representative vapor-phase metal complexes.

Bibliography

Rassolov, V. A., Pople, J. A., Ratner, M. A., & Windus, T. L. (1998). 6-31G* basis set for atoms K through Zn. The Journal of Chemical Physics, 109(4), 1223â1229.

Authors 4

Vitaly A. Rassolov (first)
John A. Pople (additional)
Mark A. Ratner (additional)
Theresa L. Windus (additional)

References 26 Referenced 1,862

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 1:55 a.m.)
Indexed	18 minutes ago (Aug. 22, 2025, 12:45 a.m.)
Issued	27 years, 1 month ago (July 22, 1998)
Published	27 years, 1 month ago (July 22, 1998)
Published Print	27 years, 1 month ago (July 22, 1998)

Funders 0

None

BibTeX

@article{Rassolov_1998, title={6-31G* basis set for atoms K through Zn}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476673}, DOI={10.1063/1.476673}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rassolov, Vitaly A. and Pople, John A. and Ratner, Mark A. and Windus, Theresa L.}, year={1998}, month=jul, pages={1223–1229} }

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