ADF User Documentation: Quick Links

Geometry optimizations, transition states, and reaction paths

• Geometry Optimizations [1]
• Transition State searches [1,2]
• Intrinsic Reaction Coordinates [1]
• Linear Transit calculations [1]

Optimizations can be don in Cartesian, internal, and delocalized coordinates [1]. Various constraints [1,2,3] can be imposed. Calculation of the Hessian [1] is possible.

Model Hamiltonians

• XC energy functionals and potentials [1]
• Relativistic effects (ZORA and spin-orbit coupling) [1]
• Solvents and other environments: COSMO [1], QM/MM [1,2], DRF [1], FDE [1]
• Homogeneous electric field and point charges [1]

Molecular properties with ADF

• IR frequencies and intensities [1,2]
• Time-dependent DFT [1]
• UV/Vis spectra, oscillator strengths [1], open shell excitations [1],
  core excitations [1], spin-orbit coupled excitations [1]
• frequency-dependent (hyper)polarizabilities [1]
• Raman intensities [1]
• Resonance Raman [1]
• van der Waals dispersion coefficients [1,2]
• Rotatory strengths and optical rotatory dispersion [1]
• NMR
• chemical shifts [1,2]
• spin-spin couplings [1]
• ESR (EPR)
• g-tensors [1,2]
• A-tensor [1]
• Nuclear quadrupole coupling constants [1]

Analysis

• Fragments [1]
• Bond energy analysis [1]
• Advanced charge density and MO analysis
• Mulliken [1]
• Hirshfeld, and Voronoy deformation density [1]
• Bondorders [1]
• Bader [1]
• NBO [1]
• Molecular symmetry [1,2]

Accuracy and Efficiency

• Slater type basis sets [1,2]
• Integration scheme [1]
• Parallelization [1]
• Linear scaling / distance cut-offs [1]
• Density fit and [1] and frozen core approximation [1]