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Long-range corrected double-hybrid density functionals
Abstract
We extend the range of applicability of our previous long-range corrected (LC) hybrid functional, ωB97X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)], with a nonlocal description of electron correlation, inspired by second-order Møller–Plesset (many-body) perturbation theory. This LC “double-hybrid” density functional, denoted as ωB97X-2, is fully optimized both at the complete basis set limit (using 2-point extrapolation from calculations using triple and quadruple zeta basis sets), and also separately using the somewhat less expensive 6-311++G(3df,3pd) basis. On independent test calculations (as well as training set results), ωB97X-2 yields high accuracy for thermochemistry, kinetics, and noncovalent interactions. In addition, owing to its high fraction of exact Hartree–Fock exchange, ωB97X-2 shows significant improvement for the systems where self-interaction errors are severe, such as symmetric homonuclear radical cations.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
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
Self-citation
Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- Chai, J.-D., & Head-Gordon, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2009-11-03
- Volume
- 131
- Issue
- 17
- Pages
- 174105-174105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2039305094
- Cited by
- 419
- References
- 3
- FWCI
- 9.48
- Type
- journal article
- Language
- en
- Open access
- closed
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