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An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Speake, Benjamin T.; Irons, Tom J. P.; Wibowo, Meilani; Johnson, Andrew G.; David, Grégoire; Teale, Andrew M.

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Benjamin T. Speake

Tom J. P. Irons

Andrew G. Johnson

Grégoire David

Professor of Computational and Theoretical Chemistry


An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree-Fock, current-density-functional theory, Møller-Plesset perturbation theory, and coupled-cluster levels using London atomic orbitals. For systems consisting of discrete molecular subunits, calculations using London atomic orbitals can be performed in a computationally tractable manner for systems beyond the reach of conventional calculations, even those accelerated by resolution-of-the-identity or Cholesky decomposition methods. To assess the applicability of the approach, applications to water clusters are presented, showing how strong magnetic fields enhance binding within the clusters. However, our calculations suggest that, contrary to previous suggestions in the literature, this enhanced binding may not be directly attributable to strengthening of hydrogen bonding. Instead, these results suggest that this arises for larger field strengths as a response of the system to the presence of the external field, which induces a charge density build up between the monomer units. The approach is embarrassingly parallel and its computational tractability is demonstrated for clusters of up to 103 water molecules in triple-ζ basis sets, which would correspond to conventional calculations with more than 12 000 basis functions.


Speake, B. T., Irons, T. J. P., Wibowo, M., Johnson, A. G., David, G., & Teale, A. M. (2022). An Embedded Fragment Method for Molecules in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 18(12), 7412-7427.

Journal Article Type Article
Acceptance Date Oct 20, 2022
Online Publication Date Nov 22, 2022
Publication Date Dec 13, 2022
Deposit Date Jan 30, 2023
Publicly Available Date Jan 31, 2023
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society (ACS)
Peer Reviewed Peer Reviewed
Volume 18
Issue 12
Pages 7412-7427
Keywords Physical and Theoretical Chemistry; Computer Science Applications
Public URL
Publisher URL


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