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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4951696· OSTI ID:1565476
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4];  [1];  [1]
  1. Aarhus Univ., Aarhus C (Denmark)
  2. Ruhr-Univ. Bochum, Bochum (Germany)
  3. Univ. of Oslo, Blindern (Norway)
  4. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
+ Show Author Affiliations

We present the DEC-RIMP2-F12 method where we have augmented the Divide Expand-Consolidate resolution-of-the-identity second-order Møller-Plesset perturbation theory method (DEC-RIMP2) [P. Baudin et al., J. Chem. Phys. 144, 054102 (2016)] with an explicitly correlated (F12) correction. Here, 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.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1565476
Alternate ID(s):
OSTI ID: 1254523
Journal Information:
Journal of Chemical Physics, Vol. 144, Issue 20; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

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Cited By (3)

Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters journal January 2017
Perspective: Explicitly correlated electronic structure theory for complex systems journal February 2017
Explicitly correlated local coupled-cluster methods using pair natural orbitals journal July 2018

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