The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Abstract
We have developed a new kind of multi-coefficient correlation method (MCCM) by empirically mixing correlated wave function methods and density functional methods. The new methods constitute a generalization of hybrid density functional theory and may be called multi-coefficient extrapolated density functional theory. Results by the new methods are compared to those obtained by G3SX, G3SX(MP3), CBS-Q and MCCM/3 for calculations of atomization energies, barrier heights, ionization potentials and electron affinities. These results show that the multi-coefficient extrapolated density functional theory is more accurate for thermochemistry and thermochemical kinetics than the pure wave function methods of comparable cost. As a byproduct of this work we optimized a new hybrid meta density functional theory called TPSS1KCIS, which has excellent performance for thermochemistry.
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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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Self-citationMardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
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
Self-citationZhao, Y., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp066479k · Cited by 1,316
Self-citationMardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Metadata
- Authors
- Zhao, Y., Lynch, B. J., & Truhlar, D. G.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2005
- Volume
- 7
- Issue
- 1
- Pages
- 43
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2105859250
- Cited by
- 418
- References
- 4
- FWCI
- 8.60
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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