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Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
Abstract
A general fully automated implementation of the incremental scheme for molecules and embedded clusters in the framework of the coupled cluster singles and doubles theory is presented. The code can be applied to arbitrary order of the incremental expansion and is parallelized in a master/slave structure. The authors found that the error in the total correlation energy is lower than 1kcal∕mol with respect to the canonical CCSD calculation if the incremental series is truncated in a proper way.
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Citations
Cited by
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Liakos, D. G., Sparta, M., Kesharwani, M. K., Martin, J. M. L., & Neese, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501129s · Cited by 697
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
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
Odoh, S. O., Cramer, C. J., Truhlar, D. G., & Gagliardi, L. (2015) · Chemical Reviews · doi:10.1021/cr500551h · Cited by 306
Metadata
- Authors
- Friedrich, J., Hanrath, M., & Dolg, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-04-19
- Volume
- 126
- Issue
- 15
- Pages
- 154110-154110
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2040047568
- Cited by
- 167
- References
- 0
- FWCI
- 5.70
- Type
- journal article
- Language
- en
- Open access
- closed
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- Friedrich, J., Hanrath, M., & Dolg, M. (2007). Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds. The Journal of Chemical Physics. https://doi.org/10.1063/1.2721538
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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.
