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General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
Abstract
Generally contracted Gaussian basis functions are defined as those for which each contracted function may have a nonzero contribution from each primitive Gaussian. Alternatives for choice of such bases are tested and guidelines proposed. The basis is compared with standard methods in current use and is shown to be superior in terms of energy lowering obtained per additional basis function beyond a minimal number. A new program for computation of the required multicentered integrals is described.
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Cited by
Relative stabilities of fullerene, cumulene, and polyacetylene structures for C n : n=18–60
Feyereisen, M., Gutowski, M., Simons, J., & Almlöf, J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.461989 · Cited by 163
The history and evolution of configuration interaction
SHAVITT, I. (1998) · Molecular Physics · doi:10.1080/002689798168303 · Cited by 146
Metadata
- Authors
- Raffenetti, R. C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1973-05-15
- Volume
- 58
- Issue
- 10
- Pages
- 4452-4458
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2033142061
- Cited by
- 507
- References
- 0
- FWCI
- 2.19
- Type
- journal article
- Language
- en
- Open access
- closed
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- Raffenetti, R. C. (1973). General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation. The Journal of Chemical Physics. https://doi.org/10.1063/1.1679007
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
