Nuclear Spin-Rotation Tensor

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

Tutorial

Keywords

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

Latest Publications

Useful Links

Our Contacts

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