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Configuration interaction calculations on the nitrogen molecule
Abstract
A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N 2 has been used in a detailed configuration‐interaction calculation. Second‐order perturbation theory overestimated the correlation energy by 23–50% depending on how H0 was chosen. Pair‐pair interaction affects the correlation energy by about 20% while quadruple excitations have an 8% effect.
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Metadata
- Authors
- Langhoff, S. R., & Davidson, E. R.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1974-01
- Volume
- 8
- Issue
- 1
- Pages
- 61-72
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2050453167
- Cited by
- 2,918
- References
- 0
- FWCI
- 4.31
- Type
- journal article
- Language
- en
- Open access
- closed
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- Langhoff, S. R., & Davidson, E. R. (1974). Configuration interaction calculations on the nitrogen molecule. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560080106
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