Calculate NMR chemical shifts, shielding tensors, couplings with relativistic DFT

NMR shielding tensors, chemical shifts and spin-spin coupling constants of molecules can be accurately predicted with ADF. Our periodic DFT code BAND can also compute NMR shieldings for solids, surfaces and nanotubes.

Unique ADF features for NMR calculations

Scalar and spin-orbit coupling relativistic effects: indispensable for heavy elements
All electron Slater basis sets describe core electrons better than pseudo-potentials and/or Gaussians
Finite nucleus approximation yield more accurate hyperfine interactions
Simple and advanced solvation and environment effects
Analysis of NMR terms with NBO
Easy to set up NMR calculations with the user-friendly Graphical User Interface

Relativistic DFT tutorial