DOI: 10.1063/1.438980. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

10.1063/1.438980

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on Na...2p63p, 2P and Mg...2p63s3p, 3P are used to derive contracted Gaussian functions to describe the 3p orbital in these atoms, necessary in molecular applications. The derived basis sets range from minimal, through double-zeta, to the largest set which has a triple-zeta basis for the 3p orbital, double-zeta for the remaining. Where necessary to avoid unacceptable energy losses in atomic wave functions expanded in the contracted Gaussians, a given uncontracted Gaussian function is used in two contracted functions. These tabulations provide a hierarchy of basis sets to be used in designing a convergent sequence of molecular computations, and to establish the reliability of the molecular properties under study.

Bibliography

McLean, A. D., & Chandler, G. S. (1980). Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11â18. The Journal of Chemical Physics, 72(10), 5639â5648.

Authors 2

A. D. McLean (first)
G. S. Chandler (additional)

References 7 Referenced 8,948

{'key': '2024020919065745600_r1'}
10.1021/ja00714a001 / J. Am. Chem. Soc. (1970)
10.1016/0009-2614(70)80324-4 / Chem. Phys. Lett. (1970)
{'key': '2024020919065745600_r4'}
10.1063/1.1679007 / J. Chem. Phys. (1973)
10.1063/1.1680654 / J. Chem. Phys. (1973)
10.1016/S0092-640X(74)80016-1 / At. Data Nucl. Data Tables (1974)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 3 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 4:07 p.m.)
Indexed	3 hours, 16 minutes ago (Aug. 24, 2025, 4:50 a.m.)
Issued	45 years, 3 months ago (May 15, 1980)
Published	45 years, 3 months ago (May 15, 1980)
Published Print	45 years, 3 months ago (May 15, 1980)

Funders 0

None

BibTeX

@article{McLean_1980, title={Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18}, volume={72}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438980}, DOI={10.1063/1.438980}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McLean, A. D. and Chandler, G. S.}, year={1980}, month=may, pages={5639–5648} }

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