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 spin-rotation (SR) constants/tensors.
Hamiltonians
DFT non-collinear functionals
DFT non-collinear analytical kernels
Reference (perturbation-free) wave function models
Integral evaluation techniques
Additional features
Approximations/Limitations
E. Malkin, S. Komorovsky, M. Repisky, T. B. Demissie, K. Ruud
The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding
J. Phys. Chem. Lett. 4, 459–463 (2013)
S. Komorovsky, M. Repisky, E. Malkin, T. B. Demissie, K. Ruud
Four-component relativistic density-functional theory calculations of nuclear spin−rotation constants: relativistic effects in p‐block hydrides
J. Chem. Theory Comput. 11, 3729–3739 (2015)
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)