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 Sep 7;137(9):094112. doi: 10.1063/1.4747698.
In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H(2)O, N(2), and Be(3)). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups.
在本文中，我们讨论了考虑三重激发簇振幅效应的非迭代态特定多参考耦合簇（SS-MRCC）方法的性能。基于单重激发和双重激发簇振幅流形（分别为 BW-MRCCSD 和 Mk-MRCCSD）的 Brillouin-Wigner 和 Mukherjee 的 MRCC 模型的修正与小体系（H（2）O、N（2）和 Be（3））的精确全组态相互作用结果进行了测试和比较。对于较大的体系（萘基异构体），我们将 BW-MRCC 和 Mk-MRCC 方法与迭代单重激发、双重激发和非迭代三重激发（BW-MRCCSD（T）和 Mk-MRCCSD（T））进行了比较，结果与单参考耦合簇方法的结果进行了比较。我们还报告了基于处理器组使用的非迭代实现的并行性能。
