Orbital optimization is a computational method used to find the best arrangement of molecular orbitals that minimizes the total energy of a system within quantum chemistry. This technique is particularly important in the Hartree-Fock theory and self-consistent field methods, where the goal is to achieve an accurate approximation of the electronic wave function by adjusting the shape and parameters of the molecular orbitals. It enhances the precision of calculations by iteratively refining orbital parameters until a stable solution is reached.
congrats on reading the definition of orbital optimization. now let's actually learn it.