Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

被引：18

作者：

Bhaskaran-Nair, Kiran ^{[1
]}

Brabec, Jiri ^{[2
]}

Apra, Edoardo ^{[1
]}

van Dam, Hubertus J. J. ^{[1
]}

Pittner, Jiri ^{[2
]}

Kowalski, Karol ^{[1
]}

机构：

[1] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Battelle, Richland, WA 99352 USA

[2] Acad Sci Czech Republic, J Heyrovsky Inst Phys Chem, Vvi, Prague 18223 8, Czech Republic

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 09期

关键词：

FULL CONFIGURATION-INTERACTION; BODY PERTURBATION-THEORY; INCOMPLETE MODEL SPACES; GENERALIZED BLOCH EQUATION; WAVE-FUNCTION ANSATZ; HILBERT-SPACE; BASIS SETS; INTERMEDIATE HAMILTONIANS; MOLECULAR APPLICATIONS; ENERGY CORRECTIONS;

D O I：

10.1063/1.4747698

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 (H2O, 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4747698]

引用

页数：12

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