EPR: g-tensor

Documentation on the relativistic calculation of Electron Paramagnetic Resonance (EPR) g-tensor.


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Repisky, M., Komorovsky, S., Malkin, E., Malkina, O. L., Malkin, V. G.,
Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
Chem. Phys. Lett. 488, 94-97 (2010).

Gohr, S., Hrobarik, P., Repisky, M., Komorovsky, S., Ruud, K., Kaupp, M.,
Four-Component Relativistic Density Functional Theory Calculations of EPR g - And Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects
J. Chem. Phys. A 119, 12892-12905 (2015).

Remigio, R.D., Repisky, M., Komorovsky, S., Hrobarik, P., Frediani, L., Ruud, K.,
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Mol. Phys. 115, 214-227 (2017).

Program Reference

ReSpect 5.0.1 (2018), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (see www.respectprogram.org)

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