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  Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals

Tran, V. A., & Neese, F. (2020). Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. The Journal of Chemical Physics, 153(5): 054105. doi:10.1063/5.0013799.

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 Creators:
Tran, V. A.1, Author           
Neese, F.1, Author           
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: An efficient implementation for calculations of the electronic g-tensor at the level of second-order Møller–Plesset perturbation theory (MP2) is presented. The resolution of identity (RI) approximation is applied for the efficient treatment of two-electron integrals, and gauge including atomic orbitals are used to circumvent the gauge problem present in all magnetic property calculations. Furthermore, given that MP2 is an ingredient in double-hybrid density functional theory (DHDFT), the latter is also featured in the implementation. Calculated g-shifts with RI-MP2 and DHDFT using the double-hybrid density functionals B2PLYP and DSD-PBEP86 are compared to experimental data and published data from other methods including coupled cluster singles doubles. Additionally, the computational performance for medium to large size molecular systems was studied using the RIJK and RIJCOSX approximations for the two-electron integral treatment in the formation of Fock and Fock-like matrices necessary for the calculation of analytic second derivatives.

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Language(s): eng - English
 Dates: 2020-05-142020-07-132020-08-032020-08-07
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0013799
 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: 153 (5) Sequence Number: 054105 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226