from http://www.respectprogram.org/
ReSpect is a computer simulation program enabling the prediction and understanding of molecular and material properties from advanced first-principle relativistic DFT calculations.
ReSpect (Relativitic Spectroscopy) is a free, parallel computational chemistry program for relativistic calculations of spectroscopic properties of atoms and molecules. Since the underlying theory combines a fully relativistic (four-component) Dirac approach with all-electron Kohn-Sham density functional theory, ReSpect offers unique capabilities, both in terms of accuracy and efficiency, to study the spectroscopic parameters of molecules with heavier atoms such as transition metals, lanthanoids or actinoids. The program also provides in-built all-electron basis sets of Gaussian-Type Orbitals (GTOs) suitable for relativistic calculations of elements across the periodic table (Z=1-118).
Model Hamiltonians
DFT Exchange-Correlation Functionals
Spectroscopic properties