GO. Geometry optimization (molecule, force field, Avogadro or Spartan)

GO. Geometry optimization (crystal, empirical potential, LAMMPS)

MD. Molecular dynamics (molecule, force field, TINKER)

AS. Amorphous solid (crystal and its amorphous phase, empirical potential, LAMMPS)

MO. Molecular orbitals (molecule, semiempirical, MOPAC or Avogadro or Spartan)

PBC. Periodic boundary conditions (polymer/layer/crystal, semiempirical, MOPAC)

SE. Basic semiempirical calculations (molecule, semiempirical, MOPAC)

QC. Basic quantum chemistry calculations (molecule in a solvent, DFT, Gaussian or Firefly or Spartan)

BS. Band structure (semiconducting crystal, DFT, Abinit or VASP)

II. Intermolecular interactions (cluster or crystal, force-field + DFT, Firefly)