William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA.
J Chem Phys. 2012 Mar 28;136(12):124102. doi: 10.1063/1.3692969.
The recently proposed universal state-selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134, 194107 (2011)] to approximate multi-reference coupled-cluster (MRCC) energies can be commonly applied to any type of MRCC theory based on the Jeziorski-Monkhorst [B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981)] exponential ansatz. In this paper we report on the performance of a simple USS correction to the Brillouin-Wigner and Mukherjee's MRCC approaches employing single and double excitations (USS-BW-MRCCSD and USS-Mk-MRCCSD). It is shown that the USS-BW-MRCCSD correction, which employs the manifold of single and double excitations, can be related to a posteriori corrections utilized in routine BW-MRCCSD calculations. In several benchmark calculations we compare the USS-BW-MRCCSD and USS-Mk-MRCCSD results with the results obtained with the full configuration interaction method.
最近提出的通用状态选择（USS）校正[K. Kowalski, J. Chem. Phys. 134, 194107 (2011)]可用于任何类型的基于 Jeziorski-Monkhorst[B. Jeziorski 和 H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981)]指数假设的多参考耦合簇（MRCC）理论。在本文中，我们报告了对 Brillouin-Wigner 和 Mukherjee 的单激发和双激发（USS-BW-MRCCSD 和 USS-Mk-MRCCSD）MRCC 方法的简单 USS 校正的性能。结果表明，采用单激发和双激发的 USS-BW-MRCCSD 校正可以与常规 BW-MRCCSD 计算中使用的后验校正相关联。在几项基准计算中，我们将 USS-BW-MRCCSD 和 USS-Mk-MRCCSD 的结果与全组态相互作用方法的结果进行了比较。
