通讯：态相依多参考耦合簇方法在芯能级激发中的应用。

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.

机构信息

J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic.

出版信息

J Chem Phys. 2012 Nov 7;137(17):171101. doi: 10.1063/1.4764355.

DOI:10.1063/1.4764355

PMID:23145708

Abstract

The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism.

摘要

模型空间的概念是多参考耦合簇（MRCC）公式的基础，它是处理各种电子态复杂相关效应的有力工具。在这里，我们证明了基于适当定义的模型空间的迭代态特定 MRCC 方法（SS-MRCC）即使使用 Hartree-Fock 轨道也可用于描述芯层激发态。我们表明，单激发和双激发的 SS-MRCC 模型在准确性上可与高级单参考电子运动耦合簇（EOMCC）公式相媲美。