期刊
CHEMICAL PHYSICS LETTERS
卷 430, 期 4-6, 页码 448-453出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2006.09.021
关键词
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It is shown that the molecular potential energy surface corresponding to a high level of ab initio theory can be accurately predicted by performing calculations with smaller basis sets and then scaling the electron correlation at a single point calculated with the larger target basis set. (c) 2006 Elsevier B.V. All rights reserved.
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