ReSpect (Relativitic Spectroscopy) is a free parallel computational chemistry program for relativistic calculations of spectroscopic parameters of atoms, molecules and solids. Since the underlying theory combines all-electron Kohn-Sham Density Functional Theory (DFT) with either modern exact two-component (X2C) Hamiltonian models or full four-component Dirac-Coulomb Hamiltonian, ReSpect offers unique capabilities in terms of accuracy and efficiency to study spectroscopic parameters of systems with heavy elements. The program also provides in-built all-electron basis sets of Gaussian-Type Orbitals (GTO) suitable for relativistic calculations of elements across the periodic table (Z=1-118).
Model Hamiltonians
DFT Exchange-Correlation Functionals
Molecular Spectroscopic Properties
Solid-state Spectroscopic Properties
ReSpect is distributed as proprietary software at no cost and is currently available as OpenMP parallel static binaries for Linux OS and x86_64 architecture. The program is limited to non-commercial, academic, and non-profit private use. More information regarding to the program license and distribution can be found here.