Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
- Creators
- Zhang, Ying
- Xu, Xin
-
Goddard, William A., III
Abstract
We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn–Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size.
Additional Information
© 2009 by the National Academy of Sciences. Contributed by William A. Goddard III, February 6, 2009 (sent for review November 25, 2008). We thank Prof. D. H. Zhang (Dalian Institute of Chemical Physics, Dalian, China) for providing the CCSD(T) results of the potential energy curves for the H + CH4 → H2 + CH3 reaction. This work was supported by National Natural Science Foundation of China Grants 20525311, 20533030, 20423002, and 10774126; Ministry of Science and Technology of China Grants 2007CB815206 and 2004CB719902, with partial support by National Science Foundation Grants ECS-0609128 and CTS-0608889) and Office of Naval Research (ONR)–Defense Advanced Research Projects Agency Grants PROM N00014-06-1-0938 and N00014-05-1-0778). The computation facilities of the Materials and Process Simulation Center (MSC) used in these studies have been supported by grants from the Army Research Office–Defense University Research Instrumentation Program (DURIP) and ONR–DURIP.Attached Files
Published - Zhang2009p2545P_Natl_Acad_Sci_Usa.pdf
Supplemental Material - Zhang2009p2545P_Natl_Acad_Sci_Usa_supp.pdf
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Additional details
- PMCID
- PMC2664054
- Eprint ID
- 14552
- Resolver ID
- CaltechAUTHORS:20090710-075544902
- 20525311
- National Natural Science Foundation of China
- 20533030
- National Natural Science Foundation of China
- 20423002
- National Natural Science Foundation of China
- 10774126
- National Natural Science Foundation of China
- 2007CB815206
- Ministry of Science and Technology of China
- 2004CB719902
- Ministry of Science and Technology of China
- ECS-0609128
- NSF
- CTS-0608889
- NSF
- N00014-06-1-0938
- Office of Naval Research (ONR)
- N00014-05-1-0778
- Office of Naval Research (ONR)
- Army Research Office (ARO)
- Created
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2009-08-11Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field