• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) >Applications of a Novel Spin-free Combinatoric Open-shell Coupled Cluster (COS-CC) Theory to Single-reference Doublets
【24h】

Applications of a Novel Spin-free Combinatoric Open-shell Coupled Cluster (COS-CC) Theory to Single-reference Doublets

机译：新型无自旋组合开壳耦合簇（COS-CC）理论在单参考双峰中的应用

获取原文
获取原文并翻译 | 示例
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We describe in this paper a compact spin-free coupled cluster (CC) theory for simple open-shell configurations, like doublets and biradicals, which are not necessarily single determinants. A new cluster Ansatz for the wave-operator is introduced, in which the cluster operators with direct valence spectator scatterings are replaced by closed-shell-like single and double excitation operators. The cluster operators with exchange valence spectator scatterings and the pure valence excitation operators are allowed to contract among themselves through the spectator orbitals. The novelty of the Ansatz is in the choice of a suitable automorphic factor accompanying each composite of non-commuting operators, ensuring that each such composite appears only once. This leads to CC equations which terminate exactly at the quartic power of the cluster amplitudes, reminiscent of the closed-shell CC theory. As a pilot example application, we compute the state energy of the ground state of the Fluorine radical with three different basis sets, and assess the performance of the theory by comparing with the benchmark full CI result in the same basis sets. The results show the power and the efficacy of the method.
机译：我们在本文中描述了一种紧凑的无自旋耦合簇（CC）理论，用于简单的开壳构造，例如双峰和双基，不一定是单个行列式。引入了一种新的波算子簇Ansatz，其中具有直接价态观众散射的簇算子被闭壳式单激发和双激发算子代替。具有交换价观众散射的簇算子和纯价激发算子被允许通过观众轨道相互收缩。 Ansatz的新颖之处在于选择了适合每个非通勤算子的自同构因子，从而确保每个这样的复合仅出现一次。这导致CC方程恰好以簇振幅的四次幂终止，这使人想起了闭壳CC理论。作为一个试验示例应用程序，我们使用三个不同的基集计算氟自由基基态的态能，并通过与相同基集中的基准完全CI结果进行比较来评估该理论的性能。结果表明了该方法的有效性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号