In preparing a Walsh diagram, the geometry of a molecule must first be optimized for example using the Hartree–Fock (HF) method for approximating the ground-state wave function and ground-state energy of a quantum many-body system.  Next, single-point energies are performed for a series of geometries displaced from the above-determined equilibrium geometry. Single-point energies (SPEs) are calculations of potential energy surfaces of a molecule for a specific arrangement of the atoms in that molecule.  In conducting these calculations, bond lengths remain constant (at equilibrium values) and only the bond angle should be altered from its equilibrium value.  The single-point computation for each geometry can then be plotted versus bond angle to produce the representative Walsh diagram.