期刊
CHEMICAL PHYSICS LETTERS
卷 580, 期 -, 页码 166-171出版社
ELSEVIER
DOI: 10.1016/j.cplett.2013.06.045
关键词
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资金
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
- DIUE of the Generalitat de Catalunya [2009SGR528]
- DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional)
- MICINN (Ministry of Science and Innovation, Spain)
- FEDER (European Fund for Regional Development) [UNGI08-4E-003]
- ICREA Funding Source: Custom
A new family of (range-separated) hybrid functionals is presented that corrects several of the shortcomings of the recently reported SSB-D functional. The new functionals include Grimme's D-3 dispersion energy, contain a reduced number of parameters which have been optimized against a number of different interaction types. When comparing the new functionals with over thirty other density functionals, the new hybrid functional S12h and its range-separated analogue CAM-S12h are found to be the best performing ones for the different interaction types. The performance for spin states is poor for the hybrid functionals, but very well for the GGA counterpart S12g. (C) 2013 Elsevier B.V. All rights reserved.
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