Operators
- relativistic four-component (4c) Dirac-Coulomb
- scalable speed of light
- scalable spin-orbit interaction for reference (perturbation-free) functions
- switchable spin-orbit interaction for induced functions
Documentation on the visualization of spin densities.
Operators
Functions to visualize
Grid
File formats
Additional features
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)