期刊
CHEMICAL PHYSICS LETTERS
卷 543, 期 -, 页码 179-183出版社
ELSEVIER
DOI: 10.1016/j.cplett.2012.06.025
关键词
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资金
- Conacyt [128369]
- DGAPA-UNAM [IA101512]
- U.S. Dept. of Energy [DE-SC-0002139]
We report the performance of a non-empirical meta-GGA that comes from converting our simple VT{8,4} GGA. That GGA satisfies the large dimensionless reduced gradient limit, obeys the Lieb-Oxford bound, and reduces to the exact second-order gradient expansion approximation in the slowly varying limit. Validation studies of meta-VT{8,4} for several properties using well-known test sets shows a modest improvement with respect to revTPSS. Compared with the heavily parameterized M06-L, the heats of formation of meta-VT{8,4} are substantially better but reaction barrier heights are considerably worse. This suggests the opportunity for additional constraints and the need for better correlation functionals. (C) 2012 Elsevier B.V. All rights reserved.
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