期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 2, 期 16, 页码 1991-1997出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz200616w
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资金
- National Science Foundation [CHE09-56776]
We present a new generalized, gradient approximation (GGA) to the exchange-correlation functional of density functional theory, called SOGGA11, that has better overall performance for a broad chemical database than any previously available GGA and in addition is correct to second order (SO) in the density-gradient. It provides excellent accuracy for predicting molecular bond lengths.
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