Journal
CHEMICAL PHYSICS LETTERS
Volume 405, Issue 1-3, Pages 43-48Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.01.066
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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.
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