Nuclear Spin-Rotation Tensor

Documentation on the relativistic calculation of nuclear spin-rotation (SR) constants/tensors.

Feature List

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

DFT non-collinear functionals

  • local (SVWN5)
  • GGA (PBE,BLYP,KT2,BP86,PP86)
  • hybrid (PBE0,B3LYP)

DFT non-collinear analytical kernels

  • full expressions including the GGA part
  • adiabatic local density approximation (ALDA/XALDA)

Reference (perturbation-free) wave function models

  • Kramers restricted determinant for closed-shell singlets

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 Posts


Useful Links

Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu