期刊
MOLECULAR PHYSICS
卷 108, 期 21-23, 页码 2951-2960出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2010.505210
关键词
coupled-cluster theory; perturbation; bond breaking; triple excitations; quasidegeneracy
资金
- United States Department of Energy [DE-AC04-94AL85000]
- John von Neumann Post-Doctoral Research Fellowship at Sandia
The dominant method of small molecule quantum chemistry over the last twenty years is CCSD(T). Despite this success, RHF-based CCSD(T) fails for systems away from equilibrium. Work over the last ten years has lead to modifications of CCSD(T) that improve the description of bond breaking. These new methods include CCSD(T), CCSD(2)T, CCSD(2) and CR-CC(2,3), which are new perturbative corrections to single-reference CCSD. We present a unified derivation of these methods and compare them at the level of formal theory and computational accuracy. None of the methods is clearly superior, although formal considerations favour CCSD(T) and computational accuracy for the systems considered favours CR-CC(2,3).
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