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 Density
Functional Theory (DFT), 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).
DFT Exchange-Correlation Functionals
pure DFT functionals of LDA & GGA type
hybrid DFT functionals
adaptive numerical integration grid
non-collinear formulation of all DFT functionals
analytical kernels for all DFT functionals