Efficient calculation of molecular integrals over London atomic orbitals

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Efficient calculation of molecular integrals over London atomic orbitals

The use of London atomic orbitals (LAOs) in a non-perturbative manner enables the determination of gauge-origin invariant energies and properties for molecular species in arbitrarily strong magnetic fields. Central to the efficient implementation of such calculations for molecular systems is the eva...

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Bibliographic Details
Main Authors:	Irons, Tom J.P., Zemen, Jan, Teale, Andrew M.
Format:	Article
Published:	American Chemical Society 2017
Online Access:	https://eprints.nottingham.ac.uk/44646/

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