首页> 外文期刊>The Journal of Chemical Physics >The multilevel CC3 coupled cluster model
【24h】

The multilevel CC3 coupled cluster model

机译:多级CC3耦合群集模型

获取原文
获取原文并翻译 | 示例
           

摘要

We present an efficient implementation of the closed shell multilevel coupled cluster method where coupled cluster singles and doubles (CCSD) is used for the inactive orbital space and CCSD with perturbative triples (CC3) is employed for the smaller active orbital space. Using Cholesky orbitals, the active space can be spatially localized and the computational cost is greatly reduced compared to full CC3 while retaining the accuracy of CC3 excitation energies. For the small organic molecules considered we achieve up to two orders of magnitude reduction in the computational requirements. Published by AIP Publishing.
机译:我们提出了一种封闭壳多层耦合簇方法的有效实现,其中耦合簇单双打(CCSD)用于非活动轨道空间,带有扰动三重态的CCSD(CC3)用于较小的活动轨道空间。使用Cholesky轨道,可以将活动空间进行空间定位,并且与完整CC3相比,可以大大降低计算成本,同时保持CC3激发能的准确性。对于所考虑的有机小分子,我们的计算要求降低了两个数量级。由AIP Publishing发布。

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