期刊
CHEMICAL PHYSICS LETTERS
卷 503, 期 1-3, 页码 157-161出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.12.065
关键词
-
资金
- Deutsche Forschungsgemeinschaft (DFG) through the Center for Functional Nanostructures (CFN) [C3.3]
In the complete-basis-set (CBS) model chemistries, an interference correction is added to the total energy. It is added because the CBS-type extrapolation to the basis-set limit of second-order Moller-Plesset (MP2) perturbation theory usually overestimates the magnitude of the basis-set truncation error at higher levels of electron-correlation treatment. In this Letter, the question is pursued whether the CBS-type interference correction could also improve the computational results when the MP2 basis set limit is approached by means of explicitly-correlated MP2 theory using Slater-type geminals. (C) 2010 Elsevier B. V. All rights reserved.
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