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Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Frisch, Michael J., Pople, John A., Binkley, J. Stephen·1984·The Journal of Chemical Physics

Abstract

Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6-31G and 6-311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.

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Metadata

Authors
Frisch, M. J., Pople, J. A., & Binkley, J. S.
Venue
The Journal of Chemical Physics
Published
1984-04-01
Volume
80
Issue
7
Pages
3265-3269
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
OpenAlex
W2049996223
Cited by
8,561
References
1
FWCI
22.40
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. https://app.cochat.ai/papers/10.1063/1.447079
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Frisch, M. J., Pople, J. A., & Binkley, J. S. (1984). Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. The Journal of Chemical Physics. https://doi.org/10.1063/1.447079

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