Atomic charges and bond orders.
Geometries: local and global minima, transition states.
Thermodynamics properties: enthalpy, entropy, free energy and heat capacity.
Molecular orbitals and orbital energies.
Spectra: IR, UV-VIS.
NMR chemical shifts.
Electrical properties: dipole, quadrupole, and octupole moments; polarizability and hyperpolarizability.
Electrostatic potentials and isopotentials.
Susceptibility for electrophilic, nucleophilic and radical attack.
Proteins and enzymes properties: sequence analysis, solvent accessible surface, ligand pocket surface.
Types of calculations:
Reaction modeling and localization of transition states.
Potential energy maps.
Vibrational frequencies and spectra.
Excited states calculations.
Molecular dynamics simulations.
Automatic proteins sequence alignment (Needleman-Wunsch algorithm).
Docking and scoring a ligand into an active site.
Molecular mechanics: MM2, MM3, and Amber.
The semiempirical methods: MNDO, MINDO/3, AM1, PM3, PM5, Iterative Extended Hückel, INDO/1, INDO2, CNDO/1, CNDO/2, RM1, PDDG/MNDO, PDDG/PM3, ZINDO/S, CNDO/S, CNDO/S2, CNDO/S3, and CNDO/2.
DFT energy functionals: D-VWN, D-PW92, B88-PW91, PW91-PW91, B88-P86, B88-LYP.
DFT basis sets: DZVP, TZVP, 3-21G, 3-21G*, 6-31G, 6-31G*, 6-31G**.
Solvent models: COSMO and Onsager.