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Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach
Abstract
A formulation of the n-electron valence state perturbation theory (NEVPT) at the third order of perturbation is presented. The present implementation concerns the so-called strongly contracted variant of NEVPT, where only a subspace of the first-order interacting space is taken into account. The resulting strongly contracted NEVPT3 approach is discussed in three test cases: (a) the energy difference between the B13 and A11 states of the methylene molecule, (b) the potential-energy curve of the N2 molecule ground state, and (c) the chromium dimer (Cr2) ground-state potential-energy profile. Particular attention is devoted to the last case where large basis sets comprising also h orbitals are adopted and where remarkable differences between the second- and third-order results show up.
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Cited by
Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes
Zadrozny, J. M., Atanasov, M., Bryan, A. M., Lin, C.-Y., Rekken, B. D., Power, P. P., Neese, F., & Long, J. R. (2013) · Chem. Sci. · doi:10.1039/c2sc20801f · Cited by 579
A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state
Bunting, P. C., Atanasov, M., Damgaard-Møller, E., Perfetti, M., Crassee, I., Orlita, M., Overgaard, J., van Slageren, J., Neese, F., & Long, J. R. (2018) · Science · doi:10.1126/science.aat7319 · Cited by 388
Atanasov, M., Aravena, D., Suturina, E., Bill, E., Maganas, D., & Neese, F. (2015) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2014.10.015 · Cited by 358
Singh, S. K., Eng, J., Atanasov, M., & Neese, F. (2017) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2017.03.018 · Cited by 284
New perspectives in multireference perturbation theory: the n-electron valence state approach
Angeli, C., Pastore, M., & Cimiraglia, R. (2007) · Theoretical Chemistry Accounts · doi:10.1007/s00214-006-0207-0 · Cited by 281
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Metadata
- Authors
- Angeli, C., Bories, B., Cavallini, A., & Cimiraglia, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-02-02
- Volume
- 124
- Issue
- 5
- Pages
- 054108-054108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2011818830
- Cited by
- 181
- References
- 0
- FWCI
- 5.80
- Type
- journal article
- Language
- en
- Open access
- closed
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- Angeli, C., Bories, B., Cavallini, A., & Cimiraglia, R. (2006). Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach. The Journal of Chemical Physics. https://doi.org/10.1063/1.2148946
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