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A generalized-gradient approximation exchange hole model for dispersion coefficients
Open accessAbstract
A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost-effective variant, based on a disjoint description of atoms in a molecule, gives mean absolute errors in the C6 coefficients for 90 complexes below 10%. The inclusion of the missing long-range van der Waals interactions in density functionals using the derived coefficients in a pair wise correction leads to highly accurate typical noncovalent interaction energies.
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Citations
Cites
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
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Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Extension of the D3 dispersion coefficient model
Caldeweyher, E., Bannwarth, C., & Grimme, S. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4993215 · Cited by 1,439
Hermann, J., DiStasio, R. A., & Tkatchenko, A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00446 · Cited by 657
A Density Functional with Spherical Atom Dispersion Terms
Austin, A., Petersson, G. A., Frisch, M. J., Dobek, F. J., Scalmani, G., & Throssell, K. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300778e · Cited by 639
Computational Methods in Heterogeneous Catalysis
Chen, B. W. J., Xu, L., & Mavrikakis, M. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01060 · Cited by 447
Metadata
- Authors
- Steinmann, S. N., & Corminboeuf, C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-01-27
- Volume
- 134
- Issue
- 4
- Pages
- 044117-044117
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2040162984
- Cited by
- 363
- References
- 1
- FWCI
- 6.60
- Type
- journal article
- Language
- en
- Open access
- green
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