Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
10.1063/1.1677527
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

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.

Bibliography

Hehre, W. J., Ditchfield, R., & Pople, J. A. (1972). Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules. The Journal of Chemical Physics, 56(5), 2257–2261.

Authors 3
  1. W. J. Hehre (first)
  2. R. Ditchfield (additional)
  3. J. A. Pople (additional)
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Dates
Type When
Created 21 years, 6 months ago (Feb. 6, 2004, 3:25 p.m.)
Deposited 1 year, 6 months ago (Feb. 9, 2024, 4:47 a.m.)
Indexed 1 day, 4 hours ago (Sept. 4, 2025, 10:25 a.m.)
Issued 53 years, 6 months ago (March 1, 1972)
Published 53 years, 6 months ago (March 1, 1972)
Published Print 53 years, 6 months ago (March 1, 1972)
Funders 0

None

@article{Hehre_1972, title={Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules}, volume={56}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1677527}, DOI={10.1063/1.1677527}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hehre, W. J. and Ditchfield, R. and Pople, J. A.}, year={1972}, month=mar, pages={2257–2261} }