期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3663871
关键词
gradient methods; HF calculations
资金
- National Science Foundation [CHE09-56776]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0956776] Funding Source: National Science Foundation
We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3663871]
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