Constructing the Fock matrix, which contains information about the kinetic energy of electrons, nuclear-electron attraction, and electron-electron repulsion. Solving the Fock matrix to obtain the molecular orbitals and their corresponding energies. Calculating the total energy of the system, which includes the sum of orbital energies and the repulsion between electrons.
These steps are iterated until the solution converges to a stable set of molecular orbitals and energies, known as the self-consistent field (SCF) procedure.
