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.
Keywords
STO-nG basis setsBasis setGaussianMolecular orbitalValence (chemistry)Atomic orbitalBasis (linear algebra)Fragment molecular orbitalPolyatomic ionChemistryComputational chemistrySlater-type orbitalMoleculeAtomic physicsGaussian orbitalBasis functionFunction (biology)Non-bonding orbitalMolecular physicsMolecular orbital theoryPhysicsQuantum mechanicsMathematicsGeometryDensity functional theoryElectron
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Publication Info
- Year
- 1972
- Type
- article
- Volume
- 56
- Issue
- 5
- Pages
- 2257-2261
- Citations
- 15291
- Access
- Closed
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Cite This
Warren J. Hehre,
R. Ditchfield,
John A. Pople
(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.
https://doi.org/10.1063/1.1677527
Identifiers
- DOI
- 10.1063/1.1677527