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The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
Open accessAbstract
We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Metadata
- Authors
- Xu, X., & Goddard, W. A.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2004-02-23
- Volume
- 101
- Issue
- 9
- Pages
- 2673-2677
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W1563033401
- Cited by
- 968
- References
- 3
- FWCI
- 24.57
- Type
- journal article
- Language
- en
- Open access
- green
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- Xu, X., & Goddard, W. A. (2004). The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.0308730100
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