Manual (version 3.3.0)

There are in principle two parts of ReSpect:

  • SCF module – calculation of unperturbed ground state MO coefficients
  • MAG module – calculation of the following magnetic properties
    • EPR
      • g-tensor
      • hyperfine coupling tensor
    • NMR
      • nuclear shielding tensor
      • nuclear spin-rotation coupling tensor
      • indirect nuclear spin-spin coupling tensor

Each part requires a specific input file. The list of input keywords is collected here:

If you have comments, hints and encounter a problem, please do not hesitate to contact email_michal  and/or  email_stano.