Specific Features and Capabilities
- See ADF website for a comprehensive listing.
- Slater-type orbitals (STOs) as basis functions, in contrast to the most of the codes using Gaussian orbitals (GTOs).
- Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), and spin-orbit coupling) for all the chemical elements up to no. 118.
- Various molecular properties: IR, Raman, VCD, UV, XAS spectra; NMR and EPR (ESR) parameters.
- Solvent and environmental effects via COSMO, COSMO-RS, QM/MM, DRF.
- ADF and BAND graphical user interface (GUI) makes it easy to set up calculations and visualize the results.
- Out-of-the-box parallel calculations via HP-MPI.
Read more about this topic: Amsterdam Density Functional
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