EPR g-tensor

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

Feature List

Hamiltonians

  • relativistic 4c matrix/modified Dirac-Hartree-Fock (mDHF) and Dirac-Kohn-Sham (mDKS)

DFT non-collinear functionals

  • local (SVWN5)
  • GGA (PBE,BLYP,KT2,BP86,PP86)
  • hybrid (PBE0,B3LYP)

Wave function models

  • Kramers unrestricted determinant for open-shell doublets and triplets

Method for solving the gauge origin problem

  • common gauge origin (CGO)

Additional features

  • molecular orbital analysis
  • parallel execution on shared-memory parallel architectures (SMPs)

Related Publications

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

S. Gohr, P. Hrobarik, M. Repisky, S. Komorovsky, K. Ruud, and M. Kaupp
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)

P. J. Cherry, S. Komorovsky, V. G. Malkin, and O. L. Malkina
Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Mol. Phys. 115, 75-89 (2017)

R. D. Remigio, M. Repisky, S. Komorovsky, P. Hrobarik, L. Frediani, and K. Ruud
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

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)

Additional contributions from
R. Bast (AutoCMake), R. Di Remigio (PCMSolver), I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)

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Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu