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Basis-set convergence of correlated calculations on water
Abstract
The basis-set convergence of the electronic correlation energy in the water molecule is investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles-and-doubles level with and without perturbative triples corrections applied. The basis-set limits of the correlation energy are established to within 2 mEh by means of (1) extrapolations from sequences of calculations using correlation-consistent basis sets and (2) from explicitly correlated calculations employing terms linear in the interelectronic distances rij. For the extrapolations to the basis-set limit of the correlation energies, fits of the form a+bX−3 (where X is two for double-zeta sets, three for triple-zeta sets, etc.) are found to be useful. CCSD(T) calculations involving as many as 492 atomic orbitals are reported.
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Citations
Cited by
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Bryantsev, V. S., Diallo, M. S., van Duin, A. C. T., & Goddard, W. A. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800549f · Cited by 403
Low-Depth Quantum Simulation of Materials
Babbush, R., Wiebe, N., McClean, J., McClain, J., Neven, H., & Chan, G. K.-L. (2018) · Physical Review X · doi:10.1103/physrevx.8.011044 · Cited by 335
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Fault-tolerant quantum simulations of chemistry in first quantization
Su, Y., Berry, D. W., Wiebe, N., Rubin, N., & Babbush, R. (2021) · PRX Quantum · doi:10.1103/prxquantum.2.040332 · Cited by 123
Universal perturbative explicitly correlated basis set incompleteness correction
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Understanding Water–Zeolite Interactions: On the Accuracy of Density Functionals
Stanciakova, K., Louwen, J. N., Weckhuysen, B. M., Bulo, R. E., & Göltl, F. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c04270 · Cited by 35
Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites
Berger, F., Rybicki, M., & Sauer, J. (2023) · ACS Catalysis · doi:10.1021/acscatal.2c05493 · Cited by 30
Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase
Dawson, C. D., Irwin, S. M., Backman, L. R. F., Le, C., Wang, J. X., Vennelakanti, V., Yang, Z., Kulik, H. J., Drennan, C. L., & Balskus, E. P. (2021) · Cell Chemical Biology · doi:10.1016/j.chembiol.2021.03.001 · Cited by 21
Metadata
- Authors
- Helgaker, T., Klopper, W., Koch, H., & Noga, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-06-15
- Volume
- 106
- Issue
- 23
- Pages
- 9639-9646
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2002782616
- Cited by
- 2,550
- References
- 0
- FWCI
- 16.29
- Type
- journal article
- Language
- en
- Open access
- closed
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