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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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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
Cited by
Risthaus, T., & Grimme, S. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct301081n · Cited by 423
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Huang, L., Li, W., Shen, X., Sun, C., Yang, J., Shi, X.-R., & Zeng, M. (2022) · Journal of Materials Chemistry A · doi:10.1039/d1ta10032g · Cited by 41
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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- Steinmann, S. N., & Corminboeuf, C. (2011). A generalized-gradient approximation exchange hole model for dispersion coefficients. The Journal of Chemical Physics. https://doi.org/10.1063/1.3545985
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