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Cited by 15,855

The DOI matches its Crossref record.

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

Hehre, W. J., Ditchfield, R., Pople, J. A.·1972·The Journal of Chemical Physics
DOI 10.1063/1.1677527
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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.

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Research works printed but not linked: 18

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  5. 1968, J. Chem. Phys., 49, 2056, 10.1063/1.1670367 · DOI
  6. 1967, J. Chem. Phys., 47, 201
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  12. 1971, J. Chem. Phys., 54, 724, 10.1063/1.1674902 · DOI · Paper page
  13. 1970, J. Chem. Phys., 52, 5001, 10.1063/1.1672736 · DOI
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Cited by

Metadata

Authors
Hehre, W. J., Ditchfield, R., & Pople, J. A.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1972-03-01
Volume
56
Issue
5
Pages
2257-2261
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1677527
OpenAlex
W2046412723
Cited by
15,855
References
0
FWCI
6.93
Type
journal article
Language
en
Open access
closed

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