Hamiltonians
- non-relativistic one-component (1c) Hartree-Fock (HF) and Kohn-Sham (KS)
- relativistic 4c matrix/modified Dirac-Hartree-Fock (mDHF) and Dirac-Kohn-Sham (mDKS)
- scalable speed of light
- switchable spin-orbit interaction
Documentation on the relativistic calculation of Nuclear Magnetic Resonance (NMR) chemical shielding (CS) tensors.
Hamiltonians
DFT non-collinear functionals
DFT non-collinear analytical kernels
Reference (perturbation-free) wave function models
Methods for solving the gauge origin problem
Nuclear charge distribution models
Nuclear magnetic moment distribution models
Integral evaluation techniques
Perturbation theory-based spin-orbit contribution to the NMR shielding tensor (recommended for analysis)
Additional features
Approximations/Limitations
S. Komorovsky, M. Repisky, O. L. Malkina, V. G. Malkin, I. Malkin-Ondik, and M. Kaupp
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation
J. Chem. Phys. 128, 104101 (2008)
S. Komorovsky, M. Repisky, O. L. Malkina, and V. G. Malkin
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals
J. Chem. Phys. 132, 154101 (2010)
S. Komorovsky, M. Repisky, K. Ruud, O. L. Malkina, and V. G. Malkin
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
J. Phys. Chem. A 117, 14209–14219 (2013)
M. Repisky, S. Komorovsky, R. Bast, and K. Ruud
Relativistic calculations of nuclear magnetic resonance parameters
Gas Phase NMR , edited by K. Jackowski, M. Jaszunski (The Royal Society of Chemistry) 267–303 (2016)
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)