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Benchmark full configuration-interaction calculations on HF and NH2
Open accessAbstract
Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1∑+ state of HF and the 2B1 and 2A1 states of NH2 using both DZ and DZP Gaussian basis sets. Higher excitations become more important when the bonds are stretched and the SCF reference becomes a poorer zeroth-order description of the wave function. The CASSCF-MRCI procedure gives excellent agreement with the FCI potentials, especially when corrected with a multireference analog of the Davidson correction.
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Citations
Cited by
Pople, J. A., Head-Gordon, M., & Raghavachari, K. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453520 · Cited by 4,535
Coupled-cluster theory in quantum chemistry
Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343
The full CCSDT model for molecular electronic structure
Noga, J., & Bartlett, R. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452353 · Cited by 1,355
Multireference Møller—Plesset method
Hirao, K. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85354-d · Cited by 717
The Configuration Interaction Method: Advances in Highly Correlated Approaches
David Sherrill, C., & Schaefer, H. F. (1999) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60532-8 · Cited by 447
Metadata
- Authors
- Bauschlicher, C. W., Langhoff, S. R., Taylor, P. R., Handy, N. C., & Knowles, P. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1986-08-01
- Volume
- 85
- Issue
- 3
- Pages
- 1469-1474
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1969087239
- Cited by
- 234
- References
- 0
- FWCI
- 10.55
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Benchmark full configuration-interaction calculations on HF and NH2. https://app.cochat.ai/papers/10.1063/1.451238
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- Bauschlicher, C. W., Langhoff, S. R., Taylor, P. R., Handy, N. C., & Knowles, P. J. (1986). Benchmark full configuration-interaction calculations on HF and NH2. The Journal of Chemical Physics. https://doi.org/10.1063/1.451238
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