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Journal of Chemical Physics / Volume 53 / Issue 7

J. Chem. Phys. 53, 2823 (1970); http://dx.doi.org/10.1063/1.1674408 (11 pages)

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms

Thom H. Dunning

Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91109

(Received 8 April 1970)

The contraction of Gaussian basis functions for use in molecular calculations is investigated by considering the effects of contraction on the energies and one‐electron properties of the water and nitrogen molecules. The emphasis is on obtaining principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations. Using these principles, contractions are predicted for the first‐row atoms.

© 1970 American Institute of Physics

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1674408

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    J. W. Moskowitz and M. C. Harrison, J. Chem. Phys. 43, 3550 (1965)JCPSA6000043000010003550000001
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    N. W. Winter, T. H. Dunning, and J. H. Letcher, J. Chem. Phys. 49, 1871 (1968)JCPSA6000049000004001871000001
    , and D. Neumann and J. W. Moskowitz, ibid. 50, 2216 (1969)JCPSA6000050000005002216000001.

    J. L. Whitten, J. Chem. Phys. 44, 359 (1966)JCPSA6000044000001000359000001.

    C. D. Ritchie and H. F. King, J. Chem. Phys. 47, 564 (1967)JCPSA6000047000002000564000001.

    H. Basch, M. B. Robin, and N. A. Kuebler, J. Chem. Phys. 47, 1201 (1967)JCPSA6000047000004001201000001.

    S. Huzinaga, J. Chem. Phys. 42, 1293 (1965)JCPSA6000042000004001293000001.

    S. Aung, R. M. Pitzer, and S. I. Chan, J. Chem. Phys. 49, 2071 (1968)JCPSA6000049000005002071000001.

    W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956)JCPSA6000024000006001139000001.

    R. K. Nesbet, J. Chem. Phys. 40, 3619 (1964)JCPSA6000040000012003619000001.

    S. Huzinaga and Y. Sakai, J. Chem. Phys. 50, 1371 (1969)JCPSA6000050000003001371000001.


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