Wave function models
- Kramers restricted Hartree-Fock or Kohn-Sham determinant for closed-shell singlets
Nuclear Spin-Rotation Constant
Documentation on the molecular calculation of nuclear spin-rotation (NSR) constants using relativistic Kramers-restricted density functional theory. In the current version of ReSpect, the methodology can be combined with the 1C or 4C Hamiltonian and applied to closed-shell molecular systems.
Feature List
Hamiltonians
- non-relativistic one-component (1c)
- relativistic four-component (4c) Dirac-Coulomb
- scalable speed of light
- switchable spin-orbit interaction
DFT non-collinear functionals
- local (SVWN5)
- GGA (PBE,BLYP,KT2,BP86,PP86)
- hybrid (PBE0,B3LYP)
- range-separated (LC-SVWN5,LC-BLYP,CAM-B3LYP)
DFT non-collinear analytical kernels
- full expressions including the GGA part
- adiabatic local density approximation (ALDA/XALDA)
Integral evaluation techniques
- analytic with an in-built restricted kinetic balanced (RKB) condition for the small-component
- one-center approximation for the SSSS-type electron repulsion integrals
Additional features
- DIIS convergence acceleration
- molecular orbital analysis of the paramagnetic contribution
- parallel execution on shared-memory parallel architectures (SMPs)
Approximations/Limitations
- restart from a previous run is not implemented
Related Publications
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)
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)
Latest Publications
Book chapter on relativistic real-time electron dynamics
May, 2024
Book chapter on relativistic theory of EPR and (p)NMR
May, 2024
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu