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Journal of Chemical Physics / Volume 56 / Issue 5

J. Chem. Phys. 56, 2257 (1972); http://dx.doi.org/10.1063/1.1677527 (5 pages)

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

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

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

(Received 7 January 1971)

Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functions are similar to the 4–31G set [J. Chem. Phys. 54, 724 (1971)] in that each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively. Inner shells are represented by a single basis function taken as a sum of five (5–31G) or six (6–31G) Gaussians. Studies with a number of polyatomic molecules indicate a substantial lowering of calculated total energies over the 4–31G set. Calculated relative energies and equilibrium geometries do not appear to be altered significantly.

© 1972 The American Institute of Physics

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1677527

PUBLICATION DATA

ISSN

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

Publisher

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

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