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High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
Abstract
Effects of increased basis-set size as well as a correlated treatment of the diagonal Born-Oppenheimer approximation are studied within the context of the high-accuracy extrapolated ab initio thermochemistry (HEAT) theoretical model chemistry. It is found that the addition of these ostensible improvements does little to increase the overall accuracy of HEAT for the determination of molecular atomization energies. Fortuitous cancellation of high-level effects is shown to give the overall HEAT strategy an accuracy that is, in fact, higher than most of its individual components. In addition, the issue of core-valence electron correlation separation is explored; it is found that approximate additive treatments of the two effects have limitations that are significant in the realm of <1kJmol−1 theoretical thermochemistry.
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Citations
Cited by
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
Řezáč, J., & Hobza, P. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00526 · Cited by 455
A computational chemist's guide to accurate thermochemistry for organic molecules
Karton, A. (2016) · WIREs Computational Molecular Science · doi:10.1002/wcms.1249 · Cited by 266
Universal perturbative explicitly correlated basis set incompleteness correction
Torheyden, M., & Valeev, E. F. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3254836 · Cited by 80
Metadata
- Authors
- Harding, M. E., Vázquez, J., Ruscic, B., Wilson, A. K., Gauss, J., & Stanton, J. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-03-21
- Volume
- 128
- Issue
- 11
- Pages
- 114111-114111
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2028388745
- Cited by
- 439
- References
- 0
- FWCI
- 14.89
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. https://app.cochat.ai/papers/10.1063/1.2835612
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- Harding, M. E., Vázquez, J., Ruscic, B., Wilson, A. K., Gauss, J., & Stanton, J. F. (2008). High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. The Journal of Chemical Physics. https://doi.org/10.1063/1.2835612
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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.
