Functionality

• Single Point calculation
• Geometry Optimization
• Transition States
• Frequencies and thermodynamic properties
• Tracing a Reaction Path
• Computation of any electronic configuration
• Excitation energies, oscillator strengths, transition dipole moments, (hyper)polarizabilities,
  Van der Waals dispersion coefficients, CD spectra, ORD,
  using Time-Dependent Density Functional Theory (TDDFT)
• ESR (EPR) g-tensors, A-tensors, NQCCs
• NMR chemical shifts and spin-spin coupling constants
• Various other molecular properties
• Treatment of large systems and environment by the QM/MM
  (Quantum Mechanics / Molecular Mechanics) hybrid approach.