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