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Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT
Abstract
The equation-of-motion (EOM) coupled cluster (CC) method with full inclusion of the connected triple excitations for ionization energies has been formulated and implemented. Using proper factorization of the three- and four-body parts of the effective Hamiltonian, an efficient computational procedure has been proposed for IP-EOM-CCSDT which at the EOM level requires no-higher-than nocc3nvir4 scaling. The method is calibrated by the evaluation of the valence vertical ionization potentials for CO, N2, and F2 molecules for several basis sets up to 160 basis functions. At the basis set limit, errors vary from 0.0 to 0.2 eV, compared to “experimental” vertical ionization potentials.
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Citations
Cited by
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
Self-citationP y SCF: the Python‐based simulations of chemistry framework
Sun, Q., Berkelbach, T. C., Blunt, N. S., Booth, G. H., Guo, S., Li, Z., Liu, J., McClain, J. D., Sayfutyarova, E. R., Sharma, S., et al. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1340 · Cited by 1,741
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 694
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Hirata, S. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1753556 · Cited by 255
Metadata
- Authors
- Musiał, M., Kucharski, S. A., & Bartlett, R. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-01-15
- Volume
- 118
- Issue
- 3
- Pages
- 1128-1136
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2086550782
- Cited by
- 224
- References
- 0
- FWCI
- 5.48
- Type
- journal article
- Language
- en
- Open access
- closed
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- Musiał, M., Kucharski, S. A., & Bartlett, R. J. (2003). Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT. The Journal of Chemical Physics. https://doi.org/10.1063/1.1527013
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