Property calculations ===================== Optimize a geometry ------------------- First, you'll need to create an :class:`EnergyModel ` for your molecule. Energy models can include quantum chemical, molecular mechanics, or wide assortment of other methods. We'll follow the same setup as the previous step: >>> mol = mdt.from_name('benzene') >>> mol.set_energy_model(mdt.models.RHF(basis='sto-3g')) Now that our molecule has an :class:`EnergyModel `, we can calculate energies and forces: >>> mol.calculate_forces() # returns vector of forces >>> mol.calculate_potential_energy() # returns the molecule's energy You're now ready to use the molecule's :meth:`minimize ` method: >>> trajectory = mol.minimize(nsteps=10, frame_interval=1) And you can visualize the minimization process using the trajectory object: >>> trajectory.draw_orbitals() .. image:: img/benz_min_traj.png