期刊
CHEMICAL PHYSICS LETTERS
卷 591, 期 -, 页码 133-136出版社
ELSEVIER
DOI: 10.1016/j.cplett.2013.11.024
关键词
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资金
- National Science Foundation [CHE-1111235]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1111235] Funding Source: National Science Foundation
We present a two-channel dispersion-corrected atom-centered potential (DCACP) method for correcting BLYP and PBE density functionals for long-range dispersion. The approach, designated DCACP2, is tested on the S22X5 test set and on isomers of the water hexamer. The DCACP2 method provides a significantly improved description of the interaction energies at distances beyond R-eq than does the single-channel DCACP procedure. (C) 2013 Elsevier B.V. All rights reserved.
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