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Title: The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4956454· OSTI ID:1565480
 [1];  [1];  [1]
  1. Aarhus Univ. (Denmark)
+ Show Author Affiliations

Here, we report an implementation of the molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory (DEC-RI-MP2). The new DEC-RI-MP2 gradient method combines the precision control as well as the linear-scaling and massively parallel features of the DEC scheme with efficient evaluations of the gradient contributions using the RI approximation. We further demonstrate that the DEC-RI-MP2 gradient method is capable of calculating molecular gradients for very large molecular systems. A test set of supramolecular complexes containing up to 158 atoms and 1960 contracted basis functions has been employed to demonstrate the general applicability of the DEC-RI-MP2 method and to analyze the errors of the DEC approximation. The test set also contains molecules of complicated electronic structures and is thus deliberately chosen to stress test the DEC-RI-MP2 gradient implementation. Furthermore, as a showcase example the full molecular gradient for insulin (787 atoms and 7604 contracted basis functions) has been evaluated.

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); European Research Council (ERC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1565480
Alternate ID(s):
OSTI ID: 1263691
Journal Information:
Journal of Chemical Physics, Vol. 145, Issue 2; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

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Cited By (4)

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2) journal April 2019
Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method journal January 2018
Analytical energy gradients for local second-order Møller-Plesset perturbation theory using intrinsic bond orbitals journal October 2018
Explicitly correlated local coupled-cluster methods using pair natural orbitals journal July 2018

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