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Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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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Citations
Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Self-citation
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Minimally augmented Karlsruhe basis sets
Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067
Paier, J., Hirschl, R., Marsman, M., & Kresse, G. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1926272 · Cited by 1,051
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712
Metadata
- Authors
- Frisch, M. J., Pople, J. A., & Binkley, J. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- 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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- 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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