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)
M. Repisky, S. Komorovsky, L. Konecny, M. Kadek, T. Moitra, M. Joosten, D. Misenkova, R. Vikhamar-Sandberg,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
J. Phys. Chem. A 129, 7980 (2025)
Additional contributions from
R. Bast (AutoCMake),
R. Di Remigio (PCMSolver),
I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)