====== Functionality ====== ~~NOTOC~~ ===== Properties calculated: ===== * ###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.### * ###QSAR/QSPR properties.### * ###Proteins and enzymes properties: sequence analysis, solvent accessible surface, ligand pocket surface.### ===== Types of calculations: ===== * ###Single-point calculations.### * ###Geometry optimization.### * ###Reaction modeling and localization of transition states.### * ###Potential energy maps.### * ###Vibrational frequencies and spectra.### * ###Excited states calculations.### * ###Molecular dynamics simulations.### * ###Conformational analysis.### * ###Automatic proteins sequence alignment (Needleman-Wunsch algorithm).### * ###Docking and scoring a ligand into an active site.### ===== Computational methods: ===== * ###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.### \\