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Journal of Chemical Physics / Volume 54 / Issue 2

J. Chem. Phys. 54, 724 (1971); http://dx.doi.org/10.1063/1.1674902 (5 pages)

Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

R. Ditchfield, W. J. Hehre, and J. A. Pople

Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213

(Received 17 April 1970)

An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first‐row atoms carbon to fluorine. In this set, described as 4–31 G, each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively. The expansion coefficients and Gaussian exponents are determined by minimizing the total calculated energy of the atomic ground state. This basis set is then used in single‐determinant molecular‐orbital studies of a group of small polyatomic molecules. Optimization of valence‐shell scaling factors shows that considerable rescaling of atomic functions occurs in molecules, the largest effects being observed for hydrogen and carbon. However, the range of optimum scale factors for each atom is small enough to allow the selection of a standard molecular set. The use of this standard basis gives theoretical equilibrium geometries in reasonable agreement with experiment.

© 1971 American Institute of Physics

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1674902

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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    E. Clementi, H. Clementi, and D. R. Davis, J. Chem. Phys. 46, 4725 (1967)JCPSA6000046000012004725000001.

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

    W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969)JCPSA6000051000006002657000001.

    W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 52, 2769 (1970)JCPSA6000052000005002769000001.

    R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 52, 5001 (1970)JCPSA6000052000010005001000001.

    J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954)JCPSA6000022000003000571000001.

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


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