Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin

Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin–Orbit Terms

Published:2019-06-11 Issue:26 Volume:123 Page:5660-5672
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Wodyński Artur¹,Kaupp Martin¹^ORCID

Affiliation:

1. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, D-10623, Berlin, Germany

Funder

Ministerstwo Nauki i Szkolnictwa Wyzszego

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b03979

Reference81 articles.

1. Calculation of NMR and EPR Parameters

2. Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory

3. Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches

4. Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals

5. Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

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