期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 8, 页码 3473-3478出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400446t
关键词
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资金
- European Research Council
- Lise Meitner Center for Computational Chemistry
We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.
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