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Quadratic configuration interaction. A general technique for determining electron correlation energies
Abstract
A general procedure is introduced for calculation of the electron correlation energy, starting from a single Hartree–Fock determinant. The normal equations of (linear) configuration interaction theory are modified by introducing new terms which are quadratic in the configuration coefficients and which ensure size consistency in the resulting total energy. When used in the truncated configuration space of single and double substitutions, the method, termed QCISD, leads to a tractable set of quadratic equations. The relation of this method to coupled-cluster (CCSD) theory is discussed. A simplified method of adding corrections for triple substitutions is outlined, leading to a method termed QCISD(T). Both of these new procedures are tested (and compared with other procedures) by application to some small systems for which full configuration interaction results are available.
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Cited by
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
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
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Error analysis and improvements of coupled-cluster theory
Kutzelnigg, W. (1991) · Theoretica Chimica Acta · doi:10.1007/bf01117418 · Cited by 174
Metadata
- Authors
- Pople, J. A., Head-Gordon, M., & Raghavachari, K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1987-11-15
- Volume
- 87
- Issue
- 10
- Pages
- 5968-5975
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2031856796
- Cited by
- 4,535
- References
- 0
- FWCI
- 13.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pople, J. A., Head-Gordon, M., & Raghavachari, K. (1987). Quadratic configuration interaction. A general technique for determining electron correlation energies. The Journal of Chemical Physics. https://doi.org/10.1063/1.453520
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