Iliaš, Miroslav, 1975- Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory = Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii / Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen. -- The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described

In The Journal of Chemical Physics. -- New York : American Institute of Physics, 2009. -- ISSN 0021-9606. -- ISSN 1089-7690. -- Vol. 131, no. 12 (2009), pp. 124119-124119-13

1. gauge origin independent calculations 2. nuclear magnetic shielding 3. relativistic four-component theory

I. Saue, Trond
II. Enevoldsen, Thomas
III. Jensen, Hans Jorgen Aagaard
IV. The Journal of Chemical Physics. -- Vol. 131, no. 12 (2009), pp. 124119-124119-13
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