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General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

Almlöf, Jan, Taylor, Peter R.·1987·The Journal of Chemical Physics
DOI 10.1063/1.451917
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Abstract

A general contraction scheme for Gaussian basis sets is presented. The contraction coefficients are defined by the natural orbitals obtained from an atomic configuration-interaction calculation. Such atomic natural orbitals provide an excellent basis for molecular electronic structure calculations. Large primitive sets can be contracted to only a few functions without significant loss in either the SCF or correlation energy. Polarization functions can be included using the same approach.

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Metadata

Authors
Almlöf, J., & Taylor, P. R.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1987-04-01
Volume
86
Issue
7
Pages
4070-4077
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.451917
OpenAlex
W2031324175
Cited by
1,108
References
0
FWCI
35.73
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms. https://app.cochat.ai/papers/10.1063/1.451917
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Almlöf, J., & Taylor, P. R. (1987). General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms. The Journal of Chemical Physics. https://doi.org/10.1063/1.451917

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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.