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  DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Stoychev, G. L., Auer, A. A., Gauss, J., & Neese, F. (2021). DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics, 154(16): 164110. doi:10.1063/5.0047125.

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Stoychev, Georgi L.1, Author           
Auer, Alexander A.1, Author           
Gauss, Jürgen2, Author
Neese, Frank3, Author           
Affiliations:
1Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705              
2Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, 55128 Mainz, Germany, ou_persistent22              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: We present a derivation and efficient implementation of the formally complete analytic second derivatives for the domain-based local pair natural orbital second order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet to harmonic frequencies. We also discuss the occurrence and avoidance of numerical instability issues related to singular linear equation systems and near linear dependences in the projected atomic orbital domains. A series of benchmark calculations on medium-sized systems is performed to assess the effect of the local approximation on calculated nuclear magnetic resonance shieldings and the static dipole polarizabilities. Relative deviations from the resolution of the identity-based MP2 (RI-MP2) reference for both properties are below 0.5% with the default truncation thresholds. For large systems, our implementation achieves quadratic effective scaling, is more efficient than RI-MP2 starting at 280 correlated electrons, and is never more than 5–20 times slower than the equivalent Hartree–Fock property calculation. The largest calculation performed here was on the vancomycin molecule with 176 atoms, 542 correlated electrons, and 4700 basis functions and took 3.3 days on 12 central processing unit cores.

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Language(s): eng - English
 Dates: 2021-02-102021-03-282021-04-292021-04-28
 Publication Status: Published in print
 Pages: 27
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0047125
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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 154 (16) Sequence Number: 164110 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226