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Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
Abstract
The contraction of Gaussian basis functions for use in molecular calculations is investigated by considering the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules. The emphasis is on obtaining principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations. Using these principles, contractions are predicted for the first-row atoms.
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Citations
Cited by
An approach to computing electrostatic charges for molecules
Singh, U. C., & Kollman, P. A. (1984) · Journal of Computational Chemistry · doi:10.1002/jcc.540050204 · Cited by 3,428
Mennucci, B., & Tomasi, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473558 · Cited by 2,768
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations
Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., & Ellison, G. B. (2002) · Chemical Reviews · doi:10.1021/cr990044u · Cited by 1,258
Shao, Y., Head-Gordon, M., & Krylov, A. I. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1545679 · Cited by 722
A linear response, coupled-cluster theory for excitation energy
Sekino, H., & Bartlett, R. J. (1984) · International Journal of Quantum Chemistry · doi:10.1002/qua.560260826 · Cited by 710
Metadata
- Authors
- Dunning, T. H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1970-10-01
- Volume
- 53
- Issue
- 7
- Pages
- 2823-2833
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2062340785
- Cited by
- 5,032
- References
- 0
- FWCI
- 21.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms. https://app.cochat.ai/papers/10.1063/1.1674408
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- Dunning, T. H. (1970). Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms. The Journal of Chemical Physics. https://doi.org/10.1063/1.1674408
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
