期刊
CHEMICAL PHYSICS LETTERS
卷 405, 期 1-3, 页码 43-48出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.01.066
关键词
-
Ab initio density functional theory has been applied for the weakly interacting, He-2, He-Be2+, Ne and Be, The results are competitive with the highly accurate coupled-cluster method. The original implementation of the method, which includes correlation, [I. Grabowski, S. Hirata, S. Ivanov, R.J. Bartlett, J. Chem. Phys. 116 (2002) 4415] significantly overestimates the binding in all cases. However, using semi-canonical orbitals as in generalized many-body perturbation theory leads to consistently good potential energy surfaces. The notorious Be dimer potential is about 30% too deep, but virtually parallel to reference results, and much better than MP2. (c) 2005 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据