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...
| Main Authors: | , , |
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| Format: | Article |
| Published: |
American Chemical Society
2017
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| Online Access: | https://eprints.nottingham.ac.uk/44646/ |