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  Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

Pinski, P., & Neese, F. (2019). Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). The Journal of Chemical Physics, 150(16): 164102. doi:10.1063/1.5086544.

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 Creators:
Pinski, Peter1, Author              
Neese, Frank1, Author              
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: Building upon our previously published work [P. Pinski and F. Neese, J. Chem. Phys. 148, 031101 (2018)], we derive the formally complete analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset (MP2) perturbation theory method. Extensive testing of geometry optimizations shows that the deviations from resolution of the identity-based MP2 structures are small. Covalent bond lengths are reproduced to within 0.1 pm, whereas errors in interatomic distances between noncovalently interacting system parts do not exceed 1% with default truncation thresholds and 0.3% with tight thresholds. Moreover, we introduce a procedure to circumvent instabilities of the gradient caused by singular coupled-perturbed localization equations, as they occur for some symmetric systems with continuously degenerate localized orbitals. The largest system for which a geometry optimization was completed is a host-guest complex with over 200 atoms and more than 4000 basis functions (triple-zeta basis). The most demanding single-point gradient calculation was performed for the small protein crambin containing 644 atoms and over 12 000 basis functions.

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Language(s): eng - English
 Dates: 2018-12-212019-03-222019-04-232019-04-28
 Publication Status: Published in print
 Pages: 28
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.5086544
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 150 (16) Sequence Number: 164102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226