Explicitly correlated second-order Moller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

被引：16

作者：

Wang, Yang Min ^{[1
]}

Haettig, Christof ^{[2
]}

Reine, Simen ^{[3
]}

Valeev, Edward ^{[4
]}

Kjrgaard, Thomas ^{[1
]}

Kristensen, Kasper ^{[1
]}

机构：

[1] Aarhus Univ, Dept Chem, qLEAP Ctr Theoret Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[3] Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, POB 1033, N-1315 Blindern, Norway

[4] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 20期

基金：

美国国家科学基金会; 欧洲研究理事会;

关键词：

ELECTRON CORRELATION METHODS; SCALING COUPLED-CLUSTER; WAVE-FUNCTIONS; CORRELATION CUSP; LOCAL TREATMENT; GROUND-STATE; BASIS-SETS; TERMS; ENERGY; OPTIMIZATION;

D O I：

10.1063/1.4951696

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：

We present the DEC-RIMP2-F12 method where we have augmented the Divide Expand-Consolidate resolution-of-the-identity second-order Moller-Plesset perturbation theory method (DEC-RIMP2) [P. Baudin et al., J. Chem. Phys. 144, 054102 (2016)] with an explicitly correlated (F12) correction. The new method is linear-scaling, massively parallel, and it corrects for the basis set incompleteness error in an efficient manner. In addition, we observe that the F12 contribution decreases the domain error of the DEC-RIMP2 correlation energy by roughly an order of magnitude. An important feature of the DEC scheme is the inherent error control defined by a single parameter, and this feature is also retained for the DEC-RIMP2-F12 method. In this paper we present the working equations for the DEC-RIMP2-F12 method and proof of concept numerical results for a set of test molecules. Published by AIP Publishing.

引用

页数：15

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