• Read and write XYZ- and CIF-files
• Optimize geometry
• Check for global minimum and find conformers
• Molecular dynamics and statistical sampling
• Melting and annealing
• Vibrational modes, IR and Raman spectra
• Total energy, thermodynamic energies, cohesion energy
• Electronic structure: molecular orbitals, band structure, partial density of states
• Ionization potential and electron affinity
• Population analysis: atomic charges and bond orders, natural orbitals, localized molecular orbitals
• Excited states, singlet and triplet, Stokes shift, UV-Vis spectra, natural transition orbitals

Systems

• Molecule in vaccum and in solution
• Crystal
• Surface
• Noncrystalline solid
• 1D and 2D systems
• Clusters and quantum dots