DOI: 10.1063/1.1672771. Small Gaussian Expansions of Atomic Orbitals: Second-Row Atoms

Small Gaussian Expansions of Atomic Orbitals: Second-Row Atoms

10.1063/1.1672771

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Gaussian expansions of Clementi's SCF atomic orbitals for the second-row atoms have been obtained by the method of least squares. Expansion lengths vary from two through six GTO's. Total energy evaluations of the least-squares expansions reveals a rather slow convergence rate with increasing number of GTO's to the Hartree–Fock limit. The GTO AO's in this work have optimal space filling properties and are useful for rapid evaluation of generalized x-ray scattering factors of second-row atoms.

Bibliography

Stewart, R. F., & Hehre, W. J. (1970). Small Gaussian Expansions of Atomic Orbitals: Second-Row Atoms. The Journal of Chemical Physics, 52(10), 5243â5247.

Authors 2

R. F. Stewart (first)
W. J. Hehre (additional)

References 10 Referenced 11

10.1063/1.1671406 / J. Chem. Phys. (1969)
10.1147/rd.91.0002 / IBM J. Res. Develop. (1965)
10.1063/1.1671828 / J. Chem. Phys. (1969)
10.1063/1.1672392 / J. Chem. Phys. (1969)
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10.1063/1.1672702 / J. Chem. Phys. (1970)
10.1063/1.1696113 / J. Chem. Phys. (1965)
10.1007/BF00525918 / Theoret. Chim. Acta (1968)
10.1063/1.1671200 / J. Chem. Phys. (1969)
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:49 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 7:40 a.m.)
Issued	55 years, 3 months ago (May 15, 1970)
Published	55 years, 3 months ago (May 15, 1970)
Published Print	55 years, 3 months ago (May 15, 1970)

Funders 0

None

BibTeX

@article{Stewart_1970, title={Small Gaussian Expansions of Atomic Orbitals: Second-Row Atoms}, volume={52}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672771}, DOI={10.1063/1.1672771}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stewart, R. F. and Hehre, W. J.}, year={1970}, month=may, pages={5243–5247} }

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