期刊
CHEMICAL PHYSICS LETTERS
卷 412, 期 4-6, 页码 488-493出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.07.029
关键词
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The density-functional-based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that - at a small fraction of computational costs - SAPT(DFT) can provide similar accuracies for the interaction energies as high-level wave-function based methods with extrapolations to the complete basis set limits. This accuracy is significantly higher than that of any other DFT or DFT-based approaches proposed to date. (c) 2005 Elsevier B.V. All rights reserved.
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