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Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
Abstract
Explicitly correlated coupled-cluster calculations of intermolecular interaction energies for the S22 benchmark set of Jurecka, Sponer, Cerny, and Hobza (Chem. Phys. Phys. Chem. 2006, 8, 1985) are presented. Results obtained with the recently proposed CCSD(T)-F12a method and augmented double-zeta basis sets are found to be in very close agreement with basis set extrapolated conventional CCSD(T) results. Furthermore, we propose a dispersion-weighted MP2 (DW-MP2) approximation that combines the good accuracy of MP2 for complexes with predominately electrostatic bonding and SCS-MP2 for dispersion-dominated ones. The MP2-F12 and SCS-MP2-F12 correlation energies are weighted by a switching function that depends on the relative HF and correlation contributions to the interaction energy. For the S22 set, this yields a mean absolute deviation of 0.2 kcal/mol from the CCSD(T)-F12a results. The method, which allows obtaining accurate results at low cost, is also tested for a number of dimers that are not in the training set.
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Cited by
Dispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Minimally augmented Karlsruhe basis sets
Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct2002946 · Cited by 1,019
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
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
Kozuch, S., Gruzman, D., & Martin, J. M. L. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp1070852 · Cited by 398
Marshall, M. S., Burns, L. A., & Sherrill, C. D. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3659142 · Cited by 351
Goerigk, L., Kruse, H., & Grimme, S. (2011) · ChemPhysChem · doi:10.1002/cphc.201100826 · Cited by 323
Liakos, D. G., Guo, Y., & Neese, F. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b05734 · Cited by 304
Noncovalent interactions in biochemistry
Riley, K. E., & Hobza, P. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.8 · Cited by 289
Papajak, E., & Truhlar, D. G. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct1005533 · Cited by 272
Gráfová, L., Pitoňák, M., Řezáč, J., & Hobza, P. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002253 · Cited by 261
Brauer, B., Kesharwani, M. K., Kozuch, S., & Martin, J. M. L. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00688d · Cited by 238
Metadata
- Authors
- Marchetti, O., & Werner, H.-J.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-10-06
- Volume
- 113
- Issue
- 43
- Pages
- 11580-11585
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1973982199
- Cited by
- 158
- References
- 0
- FWCI
- 9.67
- Type
- journal article
- Language
- en
- Open access
- closed
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