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Vibrational coupled cluster theory
Abstract
The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on calculation of anharmonic frequencies for a three-mode model system and a formaldehyde quartic force field. The VCC method is compared to vibrational self-consistent-field, vibrational Møller–Plesset perturbation theory, and vibrational configuration interaction (VCI). A VCC calculation typically gives higher accuracy than a corresponding VCI calculation with the same number of parameters and the same formal operation count.
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Cited by
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Baiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Prospects of quantum computing for molecular sciences
Liu, H., Low, G. H., Steiger, D. S., Häner, T., Reiher, M., & Troyer, M. (2022) · Materials Theory · doi:10.1186/s41313-021-00039-z · Cited by 73
Metadata
- Authors
- Christiansen, O.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-02-01
- Volume
- 120
- Issue
- 5
- Pages
- 2149-2159
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2109128643
- Cited by
- 332
- References
- 0
- FWCI
- 7.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- Christiansen, O. (2004). Vibrational coupled cluster theory. The Journal of Chemical Physics. https://doi.org/10.1063/1.1637579
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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