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Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
Abstract
The linear response function for a coupled cluster singles and doubles wave function is used to calculate vertical electronic energies for the closed shell system Be, CH+, CO, and H2O. It is shown that excitations of single electron replacement character can be described accurately in such an approach. Improved convergence is obtained using a preconditioned form of the coupled cluster linear response matrix.
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Cited by
Head-Gordon, M., Rico, R. J., Oumi, M., & Lee, T. J. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)00070-0 · Cited by 699
Stanton, J. F., & Gauss, J. (1994) · The Journal of Chemical Physics · doi:10.1063/1.468022 · Cited by 608
Saitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
PSI3: An open‐source Ab Initio electronic structure package
Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., Brown, S. T., Janssen, C. L., Seidl, E. T., Kenny, J. P., et al. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20573 · Cited by 271
Analytic response theory for the density matrix renormalization group
Dorando, J. J., Hachmann, J., & Chan, G. K.-L. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3121422 · Cited by 60
Metadata
- Authors
- Koch, H., Jensen, H. J. A., Jo/rgensen, P., & Helgaker, T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1990-09-01
- Volume
- 93
- Issue
- 5
- Pages
- 3345-3350
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2057249939
- Cited by
- 582
- References
- 0
- FWCI
- 6.85
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O. https://app.cochat.ai/papers/10.1063/1.458815
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- Koch, H., Jensen, H. J. A., Jo/rgensen, P., & Helgaker, T. (1990). Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O. The Journal of Chemical Physics. https://doi.org/10.1063/1.458815
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
