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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms
Abstract
Contracted [5s3p] and [5s4p] Gaussian basis sets for the first-row atoms are derived from the (10s6p) primitive basis sets of Huzinaga. Contracted [2s] and [3s] sets for the hydrogen atom obtained from primitive sets ranging in size from (4s) to (6s) are also examined. Calculations on the water and nitrogen molecules indicate that such basis sets when augmented with suitable polarization functions should yield wavefunctions near the Hartree–Fock limit.
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Citations
Cited by
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Metadata
- Authors
- Dunning, T. H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1971-07-15
- Volume
- 55
- Issue
- 2
- Pages
- 716-723
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W4252598364
- Cited by
- 2,191
- References
- 0
- FWCI
- 4.65
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms. https://app.cochat.ai/papers/10.1063/1.1676139
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- Dunning, T. H. (1971). Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms. The Journal of Chemical Physics. https://doi.org/10.1063/1.1676139
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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