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Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
Abstract
We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the "gold standard" of computational chemistry. We have investigated the effect of excitation series truncation, frozen core approximation, and relativistic effects in a set of 24 model complexes. The final CCSD(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available. The average error due to these approximations was found to be about 1.5% of the interaction energy.
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Citations
Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Metadata
- Authors
- Řezáč, J., & Hobza, P.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-04-04
- Volume
- 9
- Issue
- 5
- Pages
- 2151-2155
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2329789674
- Cited by
- 467
- References
- 0
- FWCI
- 22.27
- Type
- journal article
- Language
- en
- Open access
- closed
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- Řezáč, J., & Hobza, P. (2013). Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit? Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct400057w
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